1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide

C27H24FN3O3S — CID 4672355

IUPAC1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H24FN3O3S/c28-21-7-3-1-5-19(21)16-31-22-15-18(26(33)30-13-11-17(12-14-30)25(29)32)9-10-24(22)35-23-8-4-2-6-20(23)27(31)34/h1-10,15,17H,11-14,16H2,(H2,29,32)
InChIKeyNCQXIOPWSBLHPZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.47
Rot. Bonds4

About 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide

1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide (PubChem CID 4672355) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
PubChem CID4672355
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1
InChIInChI=1S/C27H24FN3O3S/c28-21-7-3-1-5-19(21)16-31-22-15-18(26(33)30-13-11-17(12-14-30)25(29)32)9-10-24(22)35-23-8-4-2-6-20(23)27(31)34/h1-10,15,17H,11-14,16H2,(H2,29,32)
InChIKeyNCQXIOPWSBLHPZ-UHFFFAOYSA-N
XLogP4.47
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide (CID 4672355) is 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)CC1.
What is the InChIKey of 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is NCQXIOPWSBLHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c28-21-7-3-1-5-19(21)16-31-22-15-18(26(33)30-13-11-17(12-14-30)25(29)32)9-10-24(22)35-23-8-4-2-6-20(23)27(31)34/h1-10,15,17H,11-14,16H2,(H2,29,32).
What are the key properties of 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide?
1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 4672355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).