N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H23FN2O3S — CID 20860899

IUPACN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C29H23FN2O3S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)36(27)35/h2-17H,18-19H2,1H3
InChIKeyIDNKJEKDUJAPEB-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.43
Rot. Bonds5

About N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860899) has the molecular formula C29H23FN2O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860899
Molecular FormulaC29H23FN2O3S
Molecular Weight498.58 g/mol
Exact Mass498.14
IUPAC NameN-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O
InChIInChI=1S/C29H23FN2O3S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)36(27)35/h2-17H,18-19H2,1H3
InChIKeyIDNKJEKDUJAPEB-UHFFFAOYSA-N
XLogP5.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5043830
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255334
N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255340
(11R)-N-(2-cyanoethyl)-5-[(4-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662952
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
(11S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-5-[(2-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 129428533
5-[(2-fluorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 6619492
5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20860904
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860865
(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663108
5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860899) is N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O.
What is the InChIKey of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IDNKJEKDUJAPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2O3S/c1-31(18-20-9-3-2-4-10-20)28(33)21-15-16-27-25(17-21)32(19-22-11-5-7-13-24(22)30)29(34)23-12-6-8-14-26(23)36(27)35/h2-17H,18-19H2,1H3.
What are the key properties of N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).