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

C27H24FN3O3S — CID 50791039

IUPACN-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3S/c1-30-20-8-4-3-7-19(20)24-25(26(33)29-15-17-11-13-18(28)14-12-17)31(23(32)16-35-27(24)30)21-9-5-6-10-22(21)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)
InChIKeyVCWLTNZDLWIARV-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.82
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791039) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50791039
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCOc1ccccc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H24FN3O3S/c1-30-20-8-4-3-7-19(20)24-25(26(33)29-15-17-11-13-18(28)14-12-17)31(23(32)16-35-27(24)30)21-9-5-6-10-22(21)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33)
InChIKeyVCWLTNZDLWIARV-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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791039) is N-[(4-fluorophenyl)methyl]-4-(2-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-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is COc1ccccc1N1C(=O)CSc2c(c3ccccc3n2C)C1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is VCWLTNZDLWIARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-30-20-8-4-3-7-19(20)24-25(26(33)29-15-17-11-13-18(28)14-12-17)31(23(32)16-35-27(24)30)21-9-5-6-10-22(21)34-2/h3-14,25H,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-[(4-fluorophenyl)methyl]-4-(2-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-(2-methoxyphenyl)-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).