5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

C32H28FN3O5S — CID 46255438

IUPAC5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1
InChIInChI=1S/C32H28FN3O5S/c1-41-28-12-6-5-11-26(28)34-16-18-35(19-17-34)31(37)22-14-15-30-27(20-22)36(21-23-8-2-4-10-25(23)33)32(38)24-9-3-7-13-29(24)42(30,39)40/h2-15,20H,16-19,21H2,1H3
InChIKeyYZPNWXVQNJGGLN-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.79
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one

5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 46255438) has the molecular formula C32H28FN3O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID46255438
Molecular FormulaC32H28FN3O5S
Molecular Weight585.66 g/mol
Exact Mass585.17
IUPAC Name5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1
InChIInChI=1S/C32H28FN3O5S/c1-41-28-12-6-5-11-26(28)34-16-18-35(19-17-34)31(37)22-14-15-30-27(20-22)36(21-23-8-2-4-10-25(23)33)32(38)24-9-3-7-13-29(24)42(30,39)40/h2-15,20H,16-19,21H2,1H3
InChIKeyYZPNWXVQNJGGLN-UHFFFAOYSA-N
XLogP4.79
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861190
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861162
5-[(3-methylphenyl)methyl]-11,11-dioxo-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20861106
3-(4-benzylpiperazine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255396
5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20860904
N-[2-(4-benzylpiperidin-1-yl)ethyl]-5-[(2-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255455
5-benzyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 46255498
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
CID 3653650
3-(3,5-dimethylpiperidine-1-carbonyl)-5-[(3-methylphenyl)methyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 20861105

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one (CID 46255438) is 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)CC1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is YZPNWXVQNJGGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O5S/c1-41-28-12-6-5-11-26(28)34-16-18-35(19-17-34)31(37)22-14-15-30-27(20-22)36(21-23-8-2-4-10-25(23)33)32(38)24-9-3-7-13-29(24)42(30,39)40/h2-15,20H,16-19,21H2,1H3.
What are the key properties of 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one?
5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 585.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 46255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).