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

C28H27N3O3S — CID 92749114

IUPAC(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CN1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H27N3O3S/c1-30-22-14-8-7-13-21(22)25-26(27(33)29-16-19-10-4-3-5-11-19)31(24(32)18-35-28(25)30)17-20-12-6-9-15-23(20)34-2/h3-15,26H,16-18H2,1-2H3,(H,29,33)/t26-/m1/s1
InChIKeyPJHFPODPIHSZHH-AREMUKBSSA-N
MW485.61 g/mol
LogP4.68
Rot. Bonds6

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

(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 92749114) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID92749114
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1CN1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C28H27N3O3S/c1-30-22-14-8-7-13-21(22)25-26(27(33)29-16-19-10-4-3-5-11-19)31(24(32)18-35-28(25)30)17-20-12-6-9-15-23(20)34-2/h3-15,26H,16-18H2,1-2H3,(H,29,33)/t26-/m1/s1
InChIKeyPJHFPODPIHSZHH-AREMUKBSSA-N
XLogP4.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-benzyl-4-[(2-ethoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749129
(5S)-N-benzyl-4-[(2-chlorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749141
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 50791036
N-(3-ethoxypropyl)-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 20942648
(5S)-4-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749169
N-benzyl-4-[(2Z)-2-ethenyl-3-methoxypenta-2,4-dienyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 143131214
(5S)-4-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749171
(5S)-4-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749177
(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
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]-4-(3-methoxypropyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 92749297
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 92749114) is (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1CN1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is PJHFPODPIHSZHH-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-30-22-14-8-7-13-21(22)25-26(27(33)29-16-19-10-4-3-5-11-19)31(24(32)18-35-28(25)30)17-20-12-6-9-15-23(20)34-2/h3-15,26H,16-18H2,1-2H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
(5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-benzyl-4-[(2-methoxyphenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 92749114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).