methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C33H33ClF2N4O6 — CID 138751821

IUPACmethyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](C(=O)N1CCCCOC(=O)Nc3ccc(Cl)c(F)c3C1)c1cc(F)cc-2c1
InChIInChI=1S/C33H33ClF2N4O6/c1-45-32(43)37-22-8-9-23-19-14-20(16-21(35)15-19)24(6-2-3-7-29(41)38-28(23)17-22)31(42)40-12-4-5-13-46-33(44)39-27-11-10-26(34)30(36)25(27)18-40/h8-11,14-17,24H,2-7,12-13,18H2,1H3,(H,37,43)(H,38,41)(H,39,44)/t24-/m0/s1
InChIKeyVVMOPVWQIZXYEQ-DEOSSOPVSA-N
MW655.10 g/mol
LogP7.43
Rot. Bonds2

About methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 138751821) has the molecular formula C33H33ClF2N4O6 and a molecular weight of 655.10 g/mol. Its IUPAC name is methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID138751821
Molecular FormulaC33H33ClF2N4O6
Molecular Weight655.10 g/mol
Exact Mass654.21
IUPAC Namemethyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](C(=O)N1CCCCOC(=O)Nc3ccc(Cl)c(F)c3C1)c1cc(F)cc-2c1
InChIInChI=1S/C33H33ClF2N4O6/c1-45-32(43)37-22-8-9-23-19-14-20(16-21(35)15-19)24(6-2-3-7-29(41)38-28(23)17-22)31(42)40-12-4-5-13-46-33(44)39-27-11-10-26(34)30(36)25(27)18-40/h8-11,14-17,24H,2-7,12-13,18H2,1H3,(H,37,43)(H,38,41)(H,39,44)/t24-/m0/s1
InChIKeyVVMOPVWQIZXYEQ-DEOSSOPVSA-N
XLogP7.43
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.10
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 138751821) is methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](C(=O)N1CCCCOC(=O)Nc3ccc(Cl)c(F)c3C1)c1cc(F)cc-2c1.
What is the InChIKey of methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is VVMOPVWQIZXYEQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33ClF2N4O6/c1-45-32(43)37-22-8-9-23-19-14-20(16-21(35)15-19)24(6-2-3-7-29(41)38-28(23)17-22)31(42)40-12-4-5-13-46-33(44)39-27-11-10-26(34)30(36)25(27)18-40/h8-11,14-17,24H,2-7,12-13,18H2,1H3,(H,37,43)(H,38,41)(H,39,44)/t24-/m0/s1.
What are the key properties of methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 655.10 g/mol, XLogP of 7.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-(13-chloro-12-fluoro-3-oxo-4-oxa-2,9-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene-9-carbonyl)-17-fluoro-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 138751821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).