(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide

C27H25N3O3S — CID 71219766

IUPAC(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(n(C)c4ccccc34)[C@@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-29-22-11-7-6-10-21(22)26-24(29)25(27(32)28-16-18-8-4-3-5-9-18)30(23(31)17-34-26)19-12-14-20(33-2)15-13-19/h3-15,25H,16-17H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyFUGONCPXUMZMIL-RUZDIDTESA-N
MW471.58 g/mol
LogP4.68
Rot. Bonds5

About (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide

(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide (PubChem CID 71219766) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide
PubChem CID71219766
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(n(C)c4ccccc34)[C@@H]2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3S/c1-29-22-11-7-6-10-21(22)26-24(29)25(27(32)28-16-18-8-4-3-5-9-18)30(23(31)17-34-26)19-12-14-20(33-2)15-13-19/h3-15,25H,16-17H2,1-2H3,(H,28,32)/t25-/m1/s1
InChIKeyFUGONCPXUMZMIL-RUZDIDTESA-N
XLogP4.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791045
(5R)-N-benzyl-4-(3-chloro-4-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749154
(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
N-benzyl-4-(4-chloro-2-methoxy-5-methylphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 11511945
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(5S)-4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749235
4-(4-ethoxyphenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791037
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 46337987
(5S)-N-[(4-fluorophenyl)methyl]-10-methyl-4-(3-methylsulfanylphenyl)-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749305
(5S)-4-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749291
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749169

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide?
The IUPAC name of (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide (CID 71219766) is (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide?
The canonical SMILES for (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide is COc1ccc(N2C(=O)CSc3c(n(C)c4ccccc34)[C@@H]2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide?
The InChIKey is FUGONCPXUMZMIL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-29-22-11-7-6-10-21(22)26-24(29)25(27(32)28-16-18-8-4-3-5-9-18)30(23(31)17-34-26)19-12-14-20(33-2)15-13-19/h3-15,25H,16-17H2,1-2H3,(H,28,32)/t25-/m1/s1.
What are the key properties of (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide?
(5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-4-(4-methoxyphenyl)-6-methyl-3-oxo-5H-[1,4]thiazepino[6,7-b]indole-5-carboxamide is sourced from PubChem (CID 71219766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).