5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C30H25FN4O3S — CID 20860904

IUPAC5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H25FN4O3S/c31-24-9-3-1-7-22(24)20-35-25-19-21(12-13-27(25)39(38)26-10-4-2-8-23(26)30(35)37)29(36)34-17-15-33(16-18-34)28-11-5-6-14-32-28/h1-14,19H,15-18,20H2
InChIKeyUYCLDWSHXYXXGE-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.51
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 20860904) has the molecular formula C30H25FN4O3S and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID20860904
Molecular FormulaC30H25FN4O3S
Molecular Weight540.62 g/mol
Exact Mass540.16
IUPAC Name5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C30H25FN4O3S/c31-24-9-3-1-7-22(24)20-35-25-19-21(12-13-27(25)39(38)26-10-4-2-8-23(26)30(35)37)29(36)34-17-15-33(16-18-34)28-11-5-6-14-32-28/h1-14,19H,15-18,20H2
InChIKeyUYCLDWSHXYXXGE-UHFFFAOYSA-N
XLogP4.51
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 92663146
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
5-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255334
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860899
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 20860904) is 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is UYCLDWSHXYXXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O3S/c31-24-9-3-1-7-22(24)20-35-25-19-21(12-13-27(25)39(38)26-10-4-2-8-23(26)30(35)37)29(36)34-17-15-33(16-18-34)28-11-5-6-14-32-28/h1-14,19H,15-18,20H2.
What are the key properties of 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 540.62 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20860904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).