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

C25H21F4N3O3S — CID 134608760

IUPAC(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H21F4N3O3S/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)/t20-/m0/s1
InChIKeyMMSYLVBJRVUULV-FQEVSTJZSA-N
MW519.52 g/mol
LogP4.62
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

(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608760) has the molecular formula C25H21F4N3O3S and a molecular weight of 519.52 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.

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
PubChem CID134608760
Molecular FormulaC25H21F4N3O3S
Molecular Weight519.52 g/mol
Exact Mass519.12
IUPAC Name(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C25H21F4N3O3S/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)/t20-/m0/s1
InChIKeyMMSYLVBJRVUULV-FQEVSTJZSA-N
XLogP4.62
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

10-benzyl-N-(4-methoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007752
10-ethyl-N~8~-(4-methoxybenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007814
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383423
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
5-ethyl-N-(4-methoxyphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383428
5-ethyl-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383432
N-[(4-methoxyphenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383437
3-(acetylamino)-N-(4-ethoxybenzyl)-4-[(4-methylphenyl)thio]benzamide
CID 4112067
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4409333
N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4876892

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?
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 (CID 134608760) is (3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
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?
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 is 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?
The InChIKey is MMSYLVBJRVUULV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F4N3O3S/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)/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?
(3R)-3-amino-N-benzyl-8-fluoro-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 4.62, 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 is sourced from PubChem (CID 134608760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).