(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

C126H127ClF5N35O12 — CID 158054085

IUPAC(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23.[C-]#[N+]c1c(F)ccc2c1CN(C(C)C)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC1CC1)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CNc1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1cccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2
InChIInChI=1S/C23H23FN6O2.C22H23FN6O2.C21H21FN6O2.C21H22N6O2.C20H21ClFN5O2.C19H17FN6O2/c1-13-10-26-23(31)20-14(2)28-30-9-8-19(27-22(20)30)29(11-15-4-5-15)12-16-18(32-13)7-6-17(24)21(16)25-3;1-12(2)28-11-15-17(7-6-16(23)20(15)24-5)31-13(3)10-25-22(30)19-14(4)27-29-9-8-18(28)26-21(19)29;1-5-27-11-14-16(7-6-15(22)19(14)23-4)30-12(2)10-24-21(29)18-13(3)26-28-9-8-17(27)25-20(18)28;1-5-26-12-15-16(22-4)7-6-8-17(15)29-13(2)11-23-21(28)19-14(3)25-27-10-9-18(26)24-20(19)27;1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27;1-10-8-23-19(27)16-11(2)25-26-7-6-15(24-18(16)26)22-9-12-14(28-10)5-4-13(20)17(12)21-3/h6-9,13,15H,4-5,10-12H2,1-2H3,(H,26,31);6-9,12-13H,10-11H2,1-4H3,(H,25,30);6-9,12H,5,10-11H2,1-3H3,(H,24,29);6-10,13H,5,11-12H2,1-3H3,(H,23,28);5-8,11H,4,9-10H2,1-3H3,(H,23,28);4-7,10H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t2*13-;12-;13-;11-;10-/m000000/s1
InChIKeyFJVGSQSDWMGGPE-PMSSROLSSA-N
MW2454.08 g/mol
LogP19.92
Rot. Bonds6

About (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one

(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (PubChem CID 158054085) has the molecular formula C126H127ClF5N35O12 and a molecular weight of 2454.08 g/mol. Its IUPAC name is (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
PubChem CID158054085
Molecular FormulaC126H127ClF5N35O12
Molecular Weight2454.08 g/mol
Exact Mass2452.00
IUPAC Name(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
SMILESCCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23.[C-]#[N+]c1c(F)ccc2c1CN(C(C)C)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC1CC1)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CNc1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1cccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2
InChIInChI=1S/C23H23FN6O2.C22H23FN6O2.C21H21FN6O2.C21H22N6O2.C20H21ClFN5O2.C19H17FN6O2/c1-13-10-26-23(31)20-14(2)28-30-9-8-19(27-22(20)30)29(11-15-4-5-15)12-16-18(32-13)7-6-17(24)21(16)25-3;1-12(2)28-11-15-17(7-6-16(23)20(15)24-5)31-13(3)10-25-22(30)19-14(4)27-29-9-8-18(28)26-21(19)29;1-5-27-11-14-16(7-6-15(22)19(14)23-4)30-12(2)10-24-21(29)18-13(3)26-28-9-8-17(27)25-20(18)28;1-5-26-12-15-16(22-4)7-6-8-17(15)29-13(2)11-23-21(28)19-14(3)25-27-10-9-18(26)24-20(19)27;1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27;1-10-8-23-19(27)16-11(2)25-26-7-6-15(24-18(16)26)22-9-12-14(28-10)5-4-13(20)17(12)21-3/h6-9,13,15H,4-5,10-12H2,1-2H3,(H,26,31);6-9,12-13H,10-11H2,1-4H3,(H,25,30);6-9,12H,5,10-11H2,1-3H3,(H,24,29);6-10,13H,5,11-12H2,1-3H3,(H,23,28);5-8,11H,4,9-10H2,1-3H3,(H,23,28);4-7,10H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t2*13-;12-;13-;11-;10-/m000000/s1
InChIKeyFJVGSQSDWMGGPE-PMSSROLSSA-N
XLogP19.92
TPSA461.15 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds6
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.08
LogP ≤ 519.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The IUPAC name of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one (CID 158054085) is (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The canonical SMILES for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is CCN1Cc2c(ccc(F)c2Cl)O[C@@H](C)CNC(=O)c2c(C)nn3ccc1nc23.[C-]#[N+]c1c(F)ccc2c1CN(C(C)C)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CN(CC1CC1)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1c(F)ccc2c1CNc1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.[C-]#[N+]c1cccc2c1CN(CC)c1ccn3nc(C)c(c3n1)C(=O)NC[C@H](C)O2.
What is the InChIKey of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
The InChIKey is FJVGSQSDWMGGPE-PMSSROLSSA-N. The full InChI is InChI=1S/C23H23FN6O2.C22H23FN6O2.C21H21FN6O2.C21H22N6O2.C20H21ClFN5O2.C19H17FN6O2/c1-13-10-26-23(31)20-14(2)28-30-9-8-19(27-22(20)30)29(11-15-4-5-15)12-16-18(32-13)7-6-17(24)21(16)25-3;1-12(2)28-11-15-17(7-6-16(23)20(15)24-5)31-13(3)10-25-22(30)19-14(4)27-29-9-8-18(28)26-21(19)29;1-5-27-11-14-16(7-6-15(22)19(14)23-4)30-12(2)10-24-21(29)18-13(3)26-28-9-8-17(27)25-20(18)28;1-5-26-12-15-16(22-4)7-6-8-17(15)29-13(2)11-23-21(28)19-14(3)25-27-10-9-18(26)24-20(19)27;1-4-26-10-13-15(6-5-14(22)18(13)21)29-11(2)9-23-20(28)17-12(3)25-27-8-7-16(26)24-19(17)27;1-10-8-23-19(27)16-11(2)25-26-7-6-15(24-18(16)26)22-9-12-14(28-10)5-4-13(20)17(12)21-3/h6-9,13,15H,4-5,10-12H2,1-2H3,(H,26,31);6-9,12-13H,10-11H2,1-4H3,(H,25,30);6-9,12H,5,10-11H2,1-3H3,(H,24,29);6-10,13H,5,11-12H2,1-3H3,(H,23,28);5-8,11H,4,9-10H2,1-3H3,(H,23,28);4-7,10H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t2*13-;12-;13-;11-;10-/m000000/s1.
What are the key properties of (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one?
(11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one has a molecular weight of 2454.08 g/mol, XLogP of 19.92, 6 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-chloro-2-ethyl-6-fluoro-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-(cyclopropylmethyl)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-2-ethyl-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;(11S)-6-fluoro-5-isocyano-11,16-dimethyl-2-propan-2-yl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 158054085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).