(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

C25H22N2O3S — CID 92663139

IUPAC(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc21
InChIInChI=1S/C25H22N2O3S/c1-2-27-21-15-18(24(28)26-14-13-17-7-3-4-8-19(17)16-26)11-12-23(21)31(30)22-10-6-5-9-20(22)25(27)29/h3-12,15H,2,13-14,16H2,1H3/t31-/m1/s1
InChIKeyXVVQPDRMTFHZRI-WJOKGBTCSA-N
MW430.53 g/mol
LogP4.03
Rot. Bonds2

About (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 92663139) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID92663139
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc21
InChIInChI=1S/C25H22N2O3S/c1-2-27-21-15-18(24(28)26-14-13-17-7-3-4-8-19(17)16-26)11-12-23(21)31(30)22-10-6-5-9-20(22)25(27)29/h3-12,15H,2,13-14,16H2,1H3/t31-/m1/s1
InChIKeyXVVQPDRMTFHZRI-WJOKGBTCSA-N
XLogP4.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861034
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 92663146
(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92901444
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20860997
(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332

Frequently Asked Questions

What is the IUPAC name of (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 92663139) is (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc21.
What is the InChIKey of (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XVVQPDRMTFHZRI-WJOKGBTCSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-2-27-21-15-18(24(28)26-14-13-17-7-3-4-8-19(17)16-26)11-12-23(21)31(30)22-10-6-5-9-20(22)25(27)29/h3-12,15H,2,13-14,16H2,1H3/t31-/m1/s1.
What are the key properties of (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 430.53 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 92663139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).