methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C27H26ClF2N5O4 — CID 137348813

IUPACmethyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
InChIKeyUUVQJAVRCULCGQ-WTAWDTCZSA-N
MW557.99 g/mol
LogP5.89
Rot. Bonds3

About methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 137348813) has the molecular formula C27H26ClF2N5O4 and a molecular weight of 557.99 g/mol. Its IUPAC name is methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID137348813
Molecular FormulaC27H26ClF2N5O4
Molecular Weight557.99 g/mol
Exact Mass557.16
IUPAC Namemethyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
InChIKeyUUVQJAVRCULCGQ-WTAWDTCZSA-N
XLogP5.89
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.99
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 137348813) is methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is UUVQJAVRCULCGQ-WTAWDTCZSA-N. The full InChI is InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1.
What are the key properties of methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 557.99 g/mol, XLogP of 5.89, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11R,12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 137348813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).