18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide

C34H36FN5O4 — CID 70954511

IUPAC18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(N4CC[C@H](N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)C1=C(C=CCC1)CO3
InChIInChI=1S/C34H36FN5O4/c1-38-11-4-6-21(38)8-10-37-34(42)25-17-40-27-14-23-22-7-3-2-5-19(22)18-43-28(23)15-29(27)44-33-30(40)24(32(25)41)13-26(35)31(33)39-12-9-20(36)16-39/h2,5,13-15,17,20-21H,3-4,6-12,16,18,36H2,1H3,(H,37,42)/t20-,21?/m0/s1
InChIKeyIYXDQQXBNMUHNQ-BGERDNNASA-N
MW597.69 g/mol
LogP4.48
Rot. Bonds5

About 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide

18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide (PubChem CID 70954511) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide.

Molecular Properties

Compound Name18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide
PubChem CID70954511
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide
SMILESCN1CCCC1CCNC(=O)c1cn2c3c(c(N4CC[C@H](N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)C1=C(C=CCC1)CO3
InChIInChI=1S/C34H36FN5O4/c1-38-11-4-6-21(38)8-10-37-34(42)25-17-40-27-14-23-22-7-3-2-5-19(22)18-43-28(23)15-29(27)44-33-30(40)24(32(25)41)13-26(35)31(33)39-12-9-20(36)16-39/h2,5,13-15,17,20-21H,3-4,6-12,16,18,36H2,1H3,(H,37,42)/t20-,21?/m0/s1
InChIKeyIYXDQQXBNMUHNQ-BGERDNNASA-N
XLogP4.48
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide with MolForge

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Related Compounds

17-[(3R)-3-aminopyrrolidin-1-yl]-18-fluoro-21-oxo-N-(2-pyrrolidin-1-ylethyl)-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58727407
17-(3-aminopyrrolidin-1-yl)-18-fluoro-N-(2-morpholin-4-ylethyl)-21-oxo-15-oxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 58599101
14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58745226
19-fluoro-18-[2-(1-methylpyrrolidin-2-yl)ethylamino]-N-(2-morpholin-4-ylethyl)-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5,7,9,13,17(25),18,20,23-decaene-23-carboxamide
CID 71096132
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-N-(4-pyrrolidin-1-ylbutyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58744889
10-(4-acetylpiperazin-1-yl)-5-chloro-11-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751690
14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[(2R)-2-hydroxypropyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58745217
14-[(3R)-3-aminopyrrolidin-1-yl]-N-[4-(dimethylaminomethylideneamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58744905
10-(3-aminopyrrolidin-1-yl)-4-chloro-N-[4-(diethylamino)butyl]-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
CID 59751770
14-(3-aminopyrrolidin-1-yl)-N-[(1-butylpiperidin-4-yl)methyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58744481
14-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-15-fluoro-N-(2-morpholin-4-ylethyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-(4-aminopiperidin-1-yl)-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-[(3R)-3-aminopyrrolidin-1-yl]-15-fluoro-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(2-morpholin-4-ylethyl)-18-oxo-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 159942860
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 11410837

Frequently Asked Questions

What is the IUPAC name of 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide?
The IUPAC name of 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide (CID 70954511) is 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide.
What is the SMILES notation for 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide?
The canonical SMILES for 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide is CN1CCCC1CCNC(=O)c1cn2c3c(c(N4CC[C@H](N)C4)c(F)cc3c1=O)Oc1cc3c(cc1-2)C1=C(C=CCC1)CO3.
What is the InChIKey of 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide?
The InChIKey is IYXDQQXBNMUHNQ-BGERDNNASA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-38-11-4-6-21(38)8-10-37-34(42)25-17-40-27-14-23-22-7-3-2-5-19(22)18-43-28(23)15-29(27)44-33-30(40)24(32(25)41)13-26(35)31(33)39-12-9-20(36)16-39/h2,5,13-15,17,20-21H,3-4,6-12,16,18,36H2,1H3,(H,37,42)/t20-,21?/m0/s1.
What are the key properties of 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide?
18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[(3S)-3-aminopyrrolidin-1-yl]-19-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-22-oxo-12,16-dioxa-1-azahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-2(15),3,5(10),8,13,17(25),18,20,23-nonaene-23-carboxamide is sourced from PubChem (CID 70954511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).