(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

C25H22ClF4N3O3S — CID 134608759

IUPAC(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCl.N[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H21F4N3O3S.ClH/c26-19-11-22-21(10-18(19)23(33)31-12-15-4-2-1-3-5-15)32(24(34)20(30)14-36-22)13-16-6-8-17(9-7-16)35-25(27,28)29;/h1-11,20H,12-14,30H2,(H,31,33);1H/t20-;/m0./s1
InChIKeySCGGCICEXLLTCW-BDQAORGHSA-N
MW555.98 g/mol
LogP5.04
Rot. Bonds6

About (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134608759) has the molecular formula C25H22ClF4N3O3S and a molecular weight of 555.98 g/mol. Its IUPAC name is (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
PubChem CID134608759
Molecular FormulaC25H22ClF4N3O3S
Molecular Weight555.98 g/mol
Exact Mass555.10
IUPAC Name(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCl.N[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H21F4N3O3S.ClH/c26-19-11-22-21(10-18(19)23(33)31-12-15-4-2-1-3-5-15)32(24(34)20(30)14-36-22)13-16-6-8-17(9-7-16)35-25(27,28)29;/h1-11,20H,12-14,30H2,(H,31,33);1H/t20-;/m0./s1
InChIKeySCGGCICEXLLTCW-BDQAORGHSA-N
XLogP5.04
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134608759) is (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is Cl.N[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The InChIKey is SCGGCICEXLLTCW-BDQAORGHSA-N. The full InChI is InChI=1S/C25H21F4N3O3S.ClH/c26-19-11-22-21(10-18(19)23(33)31-12-15-4-2-1-3-5-15)32(24(34)20(30)14-36-22)13-16-6-8-17(9-7-16)35-25(27,28)29;/h1-11,20H,12-14,30H2,(H,31,33);1H/t20-;/m0./s1.
What are the key properties of (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 555.98 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134608759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).