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

C27H23ClFN3O2S — CID 50790979

IUPAC4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CS2
InChIInChI=1S/C27H23ClFN3O2S/c1-31-22-5-3-2-4-21(22)24-25(26(34)30-14-17-8-12-20(29)13-9-17)32(23(33)16-35-27(24)31)15-18-6-10-19(28)11-7-18/h2-13,25H,14-16H2,1H3,(H,30,34)
InChIKeyABOMAPYLQNMRAA-UHFFFAOYSA-N
MW508.02 g/mol
LogP5.46
Rot. Bonds5

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

4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50790979) has the molecular formula C27H23ClFN3O2S and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50790979
Molecular FormulaC27H23ClFN3O2S
Molecular Weight508.02 g/mol
Exact Mass507.12
IUPAC Name4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CS2
InChIInChI=1S/C27H23ClFN3O2S/c1-31-22-5-3-2-4-21(22)24-25(26(34)30-14-17-8-12-20(29)13-9-17)32(23(33)16-35-27(24)31)15-18-6-10-19(28)11-7-18/h2-13,25H,14-16H2,1H3,(H,30,34)
InChIKeyABOMAPYLQNMRAA-UHFFFAOYSA-N
XLogP5.46
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50790979) is 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CS2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ABOMAPYLQNMRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O2S/c1-31-22-5-3-2-4-21(22)24-25(26(34)30-14-17-8-12-20(29)13-9-17)32(23(33)16-35-27(24)31)15-18-6-10-19(28)11-7-18/h2-13,25H,14-16H2,1H3,(H,30,34).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50790979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).