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

C27H30FN3O2S — CID 46503492

IUPACN-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C27H30FN3O2S/c1-30-22-11-7-6-10-21(22)24-25(26(33)29-20-8-4-2-3-5-9-20)31(23(32)17-34-27(24)30)16-18-12-14-19(28)15-13-18/h6-7,10-15,20,25H,2-5,8-9,16-17H2,1H3,(H,29,33)
InChIKeyABBPUFBNJCOBBD-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.33
Rot. Bonds4

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

N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 46503492) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID46503492
Molecular FormulaC27H30FN3O2S
Molecular Weight479.62 g/mol
Exact Mass479.20
IUPAC NameN-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCn1c2c(c3ccccc31)C(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C(=O)CS2
InChIInChI=1S/C27H30FN3O2S/c1-30-22-11-7-6-10-21(22)24-25(26(33)29-20-8-4-2-3-5-9-20)31(23(32)17-34-27(24)30)16-18-12-14-19(28)15-13-18/h6-7,10-15,20,25H,2-5,8-9,16-17H2,1H3,(H,29,33)
InChIKeyABBPUFBNJCOBBD-UHFFFAOYSA-N
XLogP5.33
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 46503492) is N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is Cn1c2c(c3ccccc31)C(C(=O)NC1CCCCCC1)N(Cc1ccc(F)cc1)C(=O)CS2.
What is the InChIKey of N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is ABBPUFBNJCOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-30-22-11-7-6-10-21(22)24-25(26(33)29-20-8-4-2-3-5-9-20)31(23(32)17-34-27(24)30)16-18-12-14-19(28)15-13-18/h6-7,10-15,20,25H,2-5,8-9,16-17H2,1H3,(H,29,33).
What are the key properties of N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[(4-fluorophenyl)methyl]-10-methyl-3-oxo-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 46503492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).