(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C21H23ClFN3O2S — CID 134608899

IUPAC(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFN3O2S/c1-2-3-8-25-20(27)15-9-18-19(10-16(15)23)29-12-17(24)21(28)26(18)11-13-4-6-14(22)7-5-13/h4-7,9-10,17H,2-3,8,11-12,24H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyMVVASNLBZOYHMR-KRWDZBQOSA-N
MW435.95 g/mol
LogP3.98
Rot. Bonds6

About (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608899) has the molecular formula C21H23ClFN3O2S and a molecular weight of 435.95 g/mol. Its IUPAC name is (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID134608899
Molecular FormulaC21H23ClFN3O2S
Molecular Weight435.95 g/mol
Exact Mass435.12
IUPAC Name(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClFN3O2S/c1-2-3-8-25-20(27)15-9-18-19(10-16(15)23)29-12-17(24)21(28)26(18)11-13-4-6-14(22)7-5-13/h4-7,9-10,17H,2-3,8,11-12,24H2,1H3,(H,25,27)/t17-/m0/s1
InChIKeyMVVASNLBZOYHMR-KRWDZBQOSA-N
XLogP3.98
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608899) is (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is CCCCNC(=O)c1cc2c(cc1F)SC[C@H](N)C(=O)N2Cc1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is MVVASNLBZOYHMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S/c1-2-3-8-25-20(27)15-9-18-19(10-16(15)23)29-12-17(24)21(28)26(18)11-13-4-6-14(22)7-5-13/h4-7,9-10,17H,2-3,8,11-12,24H2,1H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-butyl-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).