(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C27H24FN3O3S — CID 92749171

IUPAC(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3S/c1-30-21-9-5-4-8-20(21)24-25(26(33)29-15-17-7-3-6-10-22(17)34-2)31(23(32)16-35-27(24)30)19-13-11-18(28)12-14-19/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeySMHDDVQOPSLMJC-VWLOTQADSA-N
MW489.57 g/mol
LogP4.82
Rot. Bonds5

About (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749171) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749171
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3S/c1-30-21-9-5-4-8-20(21)24-25(26(33)29-15-17-7-3-6-10-22(17)34-2)31(23(32)16-35-27(24)30)19-13-11-18(28)12-14-19/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKeySMHDDVQOPSLMJC-VWLOTQADSA-N
XLogP4.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-4-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749204
(5S)-4-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749177
(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749169
(5R)-4-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749200
4-(2,4-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50790984
4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
4-(3-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 143131205
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791036
(5S)-4-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749301
(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749114
(5S)-4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749291

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749171) is (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CNC(=O)[C@@H]1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1.
What is the InChIKey of (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is SMHDDVQOPSLMJC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-30-21-9-5-4-8-20(21)24-25(26(33)29-15-17-7-3-6-10-22(17)34-2)31(23(32)16-35-27(24)30)19-13-11-18(28)12-14-19/h3-14,25H,15-16H2,1-2H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).