19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

C136H146F2N24O22 — CID 158437223

IUPAC19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCN3CCOCC3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.O=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.O=C(NCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C36H38FN7O7.C35H36FN7O7.C33H37N5O4.C32H35N5O4/c1-41-10-2-4-21(41)7-9-38-32-25(37)17-23-33-35(32)51-31-18-27-30(50-29-16-22(44(47)48)5-6-26(29)40-27)19-28(31)43(33)20-24(34(23)45)36(46)39-8-3-11-42-12-14-49-15-13-42;36-24-17-22-32-34(31(24)37-6-3-10-41-12-14-48-15-13-41)50-30-18-26-29(49-28-16-21(43(46)47)4-5-25(28)39-26)19-27(30)42(32)20-23(33(22)44)35(45)38-7-11-40-8-1-2-9-40;39-31-25-8-9-27(34-11-15-36-12-3-4-13-36)32-30(25)38(28-20-23-6-1-2-7-24(23)21-29(28)42-32)22-26(31)33(40)35-10-5-14-37-16-18-41-19-17-37;38-30-24-7-8-26(33-9-13-35-11-3-4-12-35)31-29(24)37(27-19-22-5-1-2-6-23(22)20-28(27)41-31)21-25(30)32(39)34-10-14-36-15-17-40-18-16-36/h5-6,16-21,38,40H,2-4,7-15H2,1H3,(H,39,46);4-5,16-20,37,39H,1-3,6-15H2,(H,38,45);1-2,6-9,20-22,34H,3-5,10-19H2,(H,35,40);1-2,5-8,19-21,33H,3-4,9-18H2,(H,34,39)
InChIKeyHCJMFYRIYHYJEE-UHFFFAOYSA-N
MW2506.81 g/mol
LogP18.41
Rot. Bonds37

About 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (PubChem CID 158437223) has the molecular formula C136H146F2N24O22 and a molecular weight of 2506.81 g/mol. Its IUPAC name is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.

Molecular Properties

Compound Name19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
PubChem CID158437223
Molecular FormulaC136H146F2N24O22
Molecular Weight2506.81 g/mol
Exact Mass2505.10
IUPAC Name19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCN3CCOCC3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.O=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.O=C(NCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C36H38FN7O7.C35H36FN7O7.C33H37N5O4.C32H35N5O4/c1-41-10-2-4-21(41)7-9-38-32-25(37)17-23-33-35(32)51-31-18-27-30(50-29-16-22(44(47)48)5-6-26(29)40-27)19-28(31)43(33)20-24(34(23)45)36(46)39-8-3-11-42-12-14-49-15-13-42;36-24-17-22-32-34(31(24)37-6-3-10-41-12-14-48-15-13-41)50-30-18-26-29(49-28-16-21(43(46)47)4-5-25(28)39-26)19-27(30)42(32)20-23(33(22)44)35(45)38-7-11-40-8-1-2-9-40;39-31-25-8-9-27(34-11-15-36-12-3-4-13-36)32-30(25)38(28-20-23-6-1-2-7-24(23)21-29(28)42-32)22-26(31)33(40)35-10-5-14-37-16-18-41-19-17-37;38-30-24-7-8-26(33-9-13-35-11-3-4-12-35)31-29(24)37(27-19-22-5-1-2-6-23(22)20-28(27)41-31)21-25(30)32(39)34-10-14-36-15-17-40-18-16-36/h5-6,16-21,38,40H,2-4,7-15H2,1H3,(H,39,46);4-5,16-20,37,39H,1-3,6-15H2,(H,38,45);1-2,6-9,20-22,34H,3-5,10-19H2,(H,35,40);1-2,5-8,19-21,33H,3-4,9-18H2,(H,34,39)
InChIKeyHCJMFYRIYHYJEE-UHFFFAOYSA-N
XLogP18.41
TPSA503.20 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002506.81
LogP ≤ 518.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(2-methylpyrrolidin-1-yl)ethylamino]-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
CID 57596960
19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 58743919
tert-butyl N-[(3S)-1-[19-fluoro-8-nitro-22-oxo-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
CID 58743942
19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 58744018
23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-8-nitro-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one
CID 58744105
23-[(3S)-3-aminopyrrolidine-1-carbonyl]-19-fluoro-8-nitro-18-(2-pyrrolidin-1-ylethylamino)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one
CID 58744144
23-[(3S)-3-aminopyrrolidine-1-carbonyl]-18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaen-22-one
CID 58744234
tert-butyl N-[(3S)-1-[19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
CID 58744382
19-fluoro-N-(3-morpholin-4-ylpropyl)-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 58744460
N-[4-(dimethylamino)butyl]-19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 58744479
tert-butyl N-[(3S)-1-[18-[4-(dimethylamino)butylamino]-19-fluoro-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
CID 58744523
tert-butyl N-[(3S)-1-[19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carbonyl]pyrrolidin-3-yl]carbamate
CID 58744540

Frequently Asked Questions

What is the IUPAC name of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The IUPAC name of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (CID 158437223) is 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.
What is the SMILES notation for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The canonical SMILES for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is CN1CCCC1CCNc1c(F)cc2c(=O)c(C(=O)NCCCN3CCOCC3)cn3c4cc5oc6cc([N+](=O)[O-])ccc6[nH]c5cc4oc1c23.O=C(NCCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2.O=C(NCCN1CCCC1)c1cn2c3cc4oc5cc([N+](=O)[O-])ccc5[nH]c4cc3oc3c(NCCCN4CCOCC4)c(F)cc(c1=O)c32.O=C(NCCN1CCOCC1)c1cn2c3c(c(NCCN4CCCC4)ccc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The InChIKey is HCJMFYRIYHYJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN7O7.C35H36FN7O7.C33H37N5O4.C32H35N5O4/c1-41-10-2-4-21(41)7-9-38-32-25(37)17-23-33-35(32)51-31-18-27-30(50-29-16-22(44(47)48)5-6-26(29)40-27)19-28(31)43(33)20-24(34(23)45)36(46)39-8-3-11-42-12-14-49-15-13-42;36-24-17-22-32-34(31(24)37-6-3-10-41-12-14-48-15-13-41)50-30-18-26-29(49-28-16-21(43(46)47)4-5-25(28)39-26)19-27(30)42(32)20-23(33(22)44)35(45)38-7-11-40-8-1-2-9-40;39-31-25-8-9-27(34-11-15-36-12-3-4-13-36)32-30(25)38(28-20-23-6-1-2-7-24(23)21-29(28)42-32)22-26(31)33(40)35-10-5-14-37-16-18-41-19-17-37;38-30-24-7-8-26(33-9-13-35-11-3-4-12-35)31-29(24)37(27-19-22-5-1-2-6-23(22)20-28(27)41-31)21-25(30)32(39)34-10-14-36-15-17-40-18-16-36/h5-6,16-21,38,40H,2-4,7-15H2,1H3,(H,39,46);4-5,16-20,37,39H,1-3,6-15H2,(H,38,45);1-2,6-9,20-22,34H,3-5,10-19H2,(H,35,40);1-2,5-8,19-21,33H,3-4,9-18H2,(H,34,39).
What are the key properties of 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide has a molecular weight of 2506.81 g/mol, XLogP of 18.41, 37 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(3-morpholin-4-ylpropyl)-8-nitro-22-oxo-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;19-fluoro-18-(3-morpholin-4-ylpropylamino)-8-nitro-22-oxo-N-(2-pyrrolidin-1-ylethyl)-5,16-dioxa-1,12-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6(11),7,9,13,17(25),18,20,23-decaene-23-carboxamide;N-(2-morpholin-4-ylethyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide;N-(3-morpholin-4-ylpropyl)-18-oxo-14-(2-pyrrolidin-1-ylethylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is sourced from PubChem (CID 158437223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).