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

C24H21F2N3O2S — CID 134608884

IUPAC(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H21F2N3O2S/c25-17-8-6-16(7-9-17)13-29-21-10-18(23(30)28-12-15-4-2-1-3-5-15)19(26)11-22(21)32-14-20(27)24(29)31/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1
InChIKeyYABXXAGESHAJBP-FQEVSTJZSA-N
MW453.51 g/mol
LogP3.86
Rot. Bonds5

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

(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608884) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID134608884
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESN[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C24H21F2N3O2S/c25-17-8-6-16(7-9-17)13-29-21-10-18(23(30)28-12-15-4-2-1-3-5-15)19(26)11-22(21)32-14-20(27)24(29)31/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1
InChIKeyYABXXAGESHAJBP-FQEVSTJZSA-N
XLogP3.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609055
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
CID 134608947
5-[[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]pentylcarbamic acid
CID 137357971
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-3,4a-dihydro-2H-thiopyrano[3,2-b]pyridine-7-carboxamide
CID 175360147
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
(3R)-N-benzyl-5-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoylamino)-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 135139813
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609196
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874038
3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-[(1S,2R)-2-phenylcyclopropyl]-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 137357972
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608751
(3S)-3-amino-5-benzyl-7-fluoro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 153379977

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608884) is (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is N[C@H]1CSc2cc(F)c(C(=O)NCc3ccccc3)cc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is YABXXAGESHAJBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c25-17-8-6-16(7-9-17)13-29-21-10-18(23(30)28-12-15-4-2-1-3-5-15)19(26)11-22(21)32-14-20(27)24(29)31/h1-11,20H,12-14,27H2,(H,28,30)/t20-/m0/s1.
What are the key properties of (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-benzyl-8-fluoro-5-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).