methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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

C26H24ClF2N5O4 — CID 66744738

IUPACmethyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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)CC/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H24ClF2N5O4/c1-13-10-16(28)21(17(29)11-13)25(36)32-18-6-4-3-5-7-20(35)31-19-12-14(30-26(37)38-2)8-9-15(19)22-23(27)34-24(18)33-22/h3-4,8-12,18H,5-7H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)/b4-3+/t18-/m0/s1
InChIKeySESOBGYEDLMWRH-WHLIDYPQSA-N
MW543.96 g/mol
LogP5.64
Rot. Bonds3

About methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 66744738) has the molecular formula C26H24ClF2N5O4 and a molecular weight of 543.96 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 CID66744738
Molecular FormulaC26H24ClF2N5O4
Molecular Weight543.96 g/mol
Exact Mass543.15
IUPAC Namemethyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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)CC/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H24ClF2N5O4/c1-13-10-16(28)21(17(29)11-13)25(36)32-18-6-4-3-5-7-20(35)31-19-12-14(30-26(37)38-2)8-9-15(19)22-23(27)34-24(18)33-22/h3-4,8-12,18H,5-7H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)/b4-3+/t18-/m0/s1
InChIKeySESOBGYEDLMWRH-WHLIDYPQSA-N
XLogP5.64
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.96
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 66744738) is methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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)CC/C=C/C[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 SESOBGYEDLMWRH-WHLIDYPQSA-N. The full InChI is InChI=1S/C26H24ClF2N5O4/c1-13-10-16(28)21(17(29)11-13)25(36)32-18-6-4-3-5-7-20(35)31-19-12-14(30-26(37)38-2)8-9-15(19)22-23(27)34-24(18)33-22/h3-4,8-12,18H,5-7H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,34)/b4-3+/t18-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 543.96 g/mol, XLogP of 5.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-18-chloro-15-[(2,6-difluoro-4-methylbenzoyl)amino]-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 66744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).