methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C26H24F3N7O4 — CID 91801003

IUPACmethyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1c(F)cc3c(ncn3C)c1F)c1nc-2c(F)[nH]1
InChIInChI=1S/C26H24F3N7O4/c1-36-11-30-22-17(36)10-14(27)19(20(22)28)25(38)33-15-5-3-4-6-18(37)32-16-9-12(31-26(39)40-2)7-8-13(16)21-23(29)35-24(15)34-21/h7-11,15H,3-6H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)(H,34,35)/t15-/m0/s1
InChIKeyCECIUFWNAZRBNC-HNNXBMFYSA-N
MW555.52 g/mol
LogP4.54
Rot. Bonds3

About methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 91801003) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 g/mol. Its IUPAC name is methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID91801003
Molecular FormulaC26H24F3N7O4
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Namemethyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1c(F)cc3c(ncn3C)c1F)c1nc-2c(F)[nH]1
InChIInChI=1S/C26H24F3N7O4/c1-36-11-30-22-17(36)10-14(27)19(20(22)28)25(38)33-15-5-3-4-6-18(37)32-16-9-12(31-26(39)40-2)7-8-13(16)21-23(29)35-24(15)34-21/h7-11,15H,3-6H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)(H,34,35)/t15-/m0/s1
InChIKeyCECIUFWNAZRBNC-HNNXBMFYSA-N
XLogP4.54
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 91801003) is methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1c(F)cc3c(ncn3C)c1F)c1nc-2c(F)[nH]1.
What is the InChIKey of methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is CECIUFWNAZRBNC-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-36-11-30-22-17(36)10-14(27)19(20(22)28)25(38)33-15-5-3-4-6-18(37)32-16-9-12(31-26(39)40-2)7-8-13(16)21-23(29)35-24(15)34-21/h7-11,15H,3-6H2,1-2H3,(H,31,39)(H,32,37)(H,33,38)(H,34,35)/t15-/m0/s1.
What are the key properties of methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 555.52 g/mol, XLogP of 4.54, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14S)-14-[(4,6-difluoro-1-methylbenzimidazole-5-carbonyl)amino]-17-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 91801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).