(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C31H24F3N3O3 — CID 70009480

IUPAC(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](c2ccc(F)cc2)[C@@H](O)c2ccc(F)c(F)c2)N=Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H24F3N3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(32)13-10-19)28(38)21-11-14-24(33)25(34)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29-/m1/s1
InChIKeyJLELHYFLTOPBDQ-SSBOKUKZSA-N
MW543.55 g/mol
LogP5.13
Rot. Bonds6

About (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 70009480) has the molecular formula C31H24F3N3O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID70009480
Molecular FormulaC31H24F3N3O3
Molecular Weight543.55 g/mol
Exact Mass543.18
IUPAC Name(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](c2ccc(F)cc2)[C@@H](O)c2ccc(F)c(F)c2)N=Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C31H24F3N3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(32)13-10-19)28(38)21-11-14-24(33)25(34)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29-/m1/s1
InChIKeyJLELHYFLTOPBDQ-SSBOKUKZSA-N
XLogP5.13
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70017708
4-[3-[[3-(3,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-8-yl]benzamide
CID 70018195
(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
CID 21050666
(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide
CID 157322062
(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70018601
N-(7-fluoro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
CID 57339631
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(R)-(3,4-difluorophenyl)-(1-methylpyrrol-2-yl)methanol
CID 97293052
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
2-(3,4-difluorophenyl)-2-hydroxy-1-phenylethanone
CID 22004300
N-(4-fluorophenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide
CID 53048288

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 70009480) is (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is CN1C(=O)[C@@H](NC(=O)[C@H](c2ccc(F)cc2)[C@@H](O)c2ccc(F)c(F)c2)N=Cc2ccc(-c3ccccc3)cc21.
What is the InChIKey of (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is JLELHYFLTOPBDQ-SSBOKUKZSA-N. The full InChI is InChI=1S/C31H24F3N3O3/c1-37-26-16-20(18-5-3-2-4-6-18)7-8-22(26)17-35-29(31(37)40)36-30(39)27(19-9-12-23(32)13-10-19)28(38)21-11-14-24(33)25(34)15-21/h2-17,27-29,38H,1H3,(H,36,39)/t27-,28+,29-/m1/s1.
What are the key properties of (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 543.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-8-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 70009480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).