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

C27H24FN3O3S — CID 50791067

IUPACN-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O3S/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)
InChIKeyAMLKAUAGMZNSRN-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.82
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791067) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50791067
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H24FN3O3S/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)
InChIKeyAMLKAUAGMZNSRN-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791067) is N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1cccc(N2C(=O)CSc3c(c4ccccc4n3C)C2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is AMLKAUAGMZNSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-30-22-9-4-3-8-21(22)24-25(26(33)29-15-17-10-12-18(28)13-11-17)31(23(32)16-35-27(24)30)19-6-5-7-20(14-19)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-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 N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).