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

C27H22FN3O4S — CID 50791009

IUPAC4-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)C(=O)CS2
InChIInChI=1S/C27H22FN3O4S/c1-30-20-5-3-2-4-19(20)24-25(26(33)29-13-16-6-8-17(28)9-7-16)31(23(32)14-36-27(24)30)18-10-11-21-22(12-18)35-15-34-21/h2-12,25H,13-15H2,1H3,(H,29,33)
InChIKeyQKCVQKKZRMDAJS-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.54
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50791009) has the molecular formula C27H22FN3O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50791009
Molecular FormulaC27H22FN3O4S
Molecular Weight503.56 g/mol
Exact Mass503.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)C(=O)CS2
InChIInChI=1S/C27H22FN3O4S/c1-30-20-5-3-2-4-19(20)24-25(26(33)29-13-16-6-8-17(28)9-7-16)31(23(32)14-36-27(24)30)18-10-11-21-22(12-18)35-15-34-21/h2-12,25H,13-15H2,1H3,(H,29,33)
InChIKeyQKCVQKKZRMDAJS-UHFFFAOYSA-N
XLogP4.54
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50791009) is 4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-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(c1ccc3c(c1)OCO3)C(=O)CS2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is QKCVQKKZRMDAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O4S/c1-30-20-5-3-2-4-19(20)24-25(26(33)29-13-16-6-8-17(28)9-7-16)31(23(32)14-36-27(24)30)18-10-11-21-22(12-18)35-15-34-21/h2-12,25H,13-15H2,1H3,(H,29,33).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 503.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50791009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).