(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

About (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 98207912) has the molecular formula C31H34FN3O3S and a molecular weight of 547.70 g/mol. Its IUPAC name is (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name	(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID	98207912
Molecular Formula	C31H34FN3O3S
Molecular Weight	547.70 g/mol
Exact Mass	547.23
IUPAC Name	(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILES	C[C@@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@@]3=O)C1
InChI	InChI=1S/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-5-14-33-30(36)24-10-13-29-27(17-24)35(20-23-8-11-25(32)12-9-23)31(37)26-6-3-4-7-28(26)39(29)38/h3-4,6-13,17,21-22H,5,14-16,18-20H2,1-2H3,(H,33,36)/t21-,22+,39-/m0/s1
InChIKey	QTPIRISVPQRERJ-UHIXBXOBSA-N
XLogP	5.25
TPSA	69.72 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 98207912) is (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is C[C@@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2[S@@]3=O)C1.

What is the InChIKey of (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is QTPIRISVPQRERJ-UHIXBXOBSA-N. The full InChI is InChI=1S/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-5-14-33-30(36)24-10-13-29-27(17-24)35(20-23-8-11-25(32)12-9-23)31(37)26-6-3-4-7-28(26)39(29)38/h3-4,6-13,17,21-22H,5,14-16,18-20H2,1-2H3,(H,33,36)/t21-,22+,39-/m0/s1.

What are the key properties of (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 98207912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).