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

C28H30FN3O2S — CID 46338006

IUPAC4-[2-(cyclohexen-1-yl)ethyl]-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(CCC1=CCCCC1)C(=O)CS2
InChIInChI=1S/C28H30FN3O2S/c1-31-23-10-6-5-9-22(23)25-26(27(34)30-17-20-11-13-21(29)14-12-20)32(24(33)18-35-28(25)31)16-15-19-7-3-2-4-8-19/h5-7,9-14,26H,2-4,8,15-18H2,1H3,(H,30,34)
InChIKeyUWXFLYWUYOTBAA-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.50
Rot. Bonds6

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

4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46338006) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46338006
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name4-[2-(cyclohexen-1-yl)ethyl]-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(CCC1=CCCCC1)C(=O)CS2
InChIInChI=1S/C28H30FN3O2S/c1-31-23-10-6-5-9-22(23)25-26(27(34)30-17-20-11-13-21(29)14-12-20)32(24(33)18-35-28(25)31)16-15-19-7-3-2-4-8-19/h5-7,9-14,26H,2-4,8,15-18H2,1H3,(H,30,34)
InChIKeyUWXFLYWUYOTBAA-UHFFFAOYSA-N
XLogP5.50
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46338006) is 4-[2-(cyclohexen-1-yl)ethyl]-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-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethyl]-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(CCC1=CCCCC1)C(=O)CS2.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is UWXFLYWUYOTBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-31-23-10-6-5-9-22(23)25-26(27(34)30-17-20-11-13-21(29)14-12-20)32(24(33)18-35-28(25)31)16-15-19-7-3-2-4-8-19/h5-7,9-14,26H,2-4,8,15-18H2,1H3,(H,30,34).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46338006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).