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

C28H27N3O4S — CID 46337974

IUPACN-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C28H27N3O4S/c1-30-21-12-8-7-11-20(21)25-26(27(33)29-16-18-9-5-4-6-10-18)31(24(32)17-36-28(25)30)19-13-14-22(34-2)23(15-19)35-3/h4-15,26H,16-17H2,1-3H3,(H,29,33)
InChIKeyBKLXMXIDLYYNEQ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.69
Rot. Bonds6

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

N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46337974) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46337974
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC NameN-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C28H27N3O4S/c1-30-21-12-8-7-11-20(21)25-26(27(33)29-16-18-9-5-4-6-10-18)31(24(32)17-36-28(25)30)19-13-14-22(34-2)23(15-19)35-3/h4-15,26H,16-17H2,1-3H3,(H,29,33)
InChIKeyBKLXMXIDLYYNEQ-UHFFFAOYSA-N
XLogP4.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46337974) is N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is BKLXMXIDLYYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-30-21-12-8-7-11-20(21)25-26(27(33)29-16-18-9-5-4-6-10-18)31(24(32)17-36-28(25)30)19-13-14-22(34-2)23(15-19)35-3/h4-15,26H,16-17H2,1-3H3,(H,29,33).
What are the key properties of N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,4-dimethoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46337974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).