(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C32H28FN3O3S — CID 98212027

IUPAC(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@]2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H28FN3O3S/c33-27-12-6-4-10-25(27)22-36-28-20-24(14-15-30(28)40(39)29-13-7-5-11-26(29)32(36)38)31(37)35-18-16-34(17-19-35)21-23-8-2-1-3-9-23/h1-15,20H,16-19,21-22H2/t40-/m1/s1
InChIKeyKDBUZIHCRXCIBD-RRHRGVEJSA-N
MW553.66 g/mol
LogP5.11
Rot. Bonds5

About (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 98212027) has the molecular formula C32H28FN3O3S and a molecular weight of 553.66 g/mol. Its IUPAC name is (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID98212027
Molecular FormulaC32H28FN3O3S
Molecular Weight553.66 g/mol
Exact Mass553.18
IUPAC Name(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@]2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H28FN3O3S/c33-27-12-6-4-10-25(27)22-36-28-20-24(14-15-30(28)40(39)29-13-7-5-11-26(29)32(36)38)31(37)35-18-16-34(17-19-35)21-23-8-2-1-3-9-23/h1-15,20H,16-19,21-22H2/t40-/m1/s1
InChIKeyKDBUZIHCRXCIBD-RRHRGVEJSA-N
XLogP5.11
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255334
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20860904
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
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
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860899
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663084
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255364
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981

Frequently Asked Questions

What is the IUPAC name of (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 98212027) is (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S@]2=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is KDBUZIHCRXCIBD-RRHRGVEJSA-N. The full InChI is InChI=1S/C32H28FN3O3S/c33-27-12-6-4-10-25(27)22-36-28-20-24(14-15-30(28)40(39)29-13-7-5-11-26(29)32(36)38)31(37)35-18-16-34(17-19-35)21-23-8-2-1-3-9-23/h1-15,20H,16-19,21-22H2/t40-/m1/s1.
What are the key properties of (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 553.66 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98212027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).