(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide

C32H25F3N2O3 — CID 157322062

IUPAC(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)C(c1ccc(F)cc1)[C@@H](CO)c1ccc(F)c(F)c1
InChIInChI=1S/C32H25F3N2O3/c33-23-13-10-19(11-14-23)29(25(18-38)22-12-15-26(34)27(35)16-22)32(40)37-31-28(39)17-21-8-4-5-9-24(21)30(36-31)20-6-2-1-3-7-20/h1-16,25,29,31,38H,17-18H2,(H,37,40)/t25-,29?,31+/m0/s1
InChIKeyBEGZHNGHJVYBCB-SBYPTKLRSA-N
MW542.56 g/mol
LogP5.07
Rot. Bonds7

About (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide

(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide (PubChem CID 157322062) has the molecular formula C32H25F3N2O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide
PubChem CID157322062
Molecular FormulaC32H25F3N2O3
Molecular Weight542.56 g/mol
Exact Mass542.18
IUPAC Name(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)C(c1ccc(F)cc1)[C@@H](CO)c1ccc(F)c(F)c1
InChIInChI=1S/C32H25F3N2O3/c33-23-13-10-19(11-14-23)29(25(18-38)22-12-15-26(34)27(35)16-22)32(40)37-31-28(39)17-21-8-4-5-9-24(21)30(36-31)20-6-2-1-3-7-20/h1-16,25,29,31,38H,17-18H2,(H,37,40)/t25-,29?,31+/m0/s1
InChIKeyBEGZHNGHJVYBCB-SBYPTKLRSA-N
XLogP5.07
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 147036786
(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 159552877
(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide
CID 148983210
1-phenyl-3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-3,5-dihydro-2-benzazepin-4-one
CID 159400397
(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
3-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 148842700
(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
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713
N-[1-(2,4-dichloro-6-ethoxyphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-5-fluoro-2-(2-methoxyethoxy)benzamide
CID 58176450
tert-butyl N-[6-[1-ethyl-4-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]pyrazol-5-yl]-5-fluoro-3-pyridinyl]-N-methylcarbamate
CID 167680112
6-methyl-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-phenylimidazo[1,2-b]pyridazine-3-carboxamide
CID 167613030
3-[[5-(2-oxo-1H-pyridin-4-yl)-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
CID 147594854

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide?
The IUPAC name of (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) is (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide.
What is the SMILES notation for (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide?
The canonical SMILES for (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide is O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)C(c1ccc(F)cc1)[C@@H](CO)c1ccc(F)c(F)c1.
What is the InChIKey of (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide?
The InChIKey is BEGZHNGHJVYBCB-SBYPTKLRSA-N. The full InChI is InChI=1S/C32H25F3N2O3/c33-23-13-10-19(11-14-23)29(25(18-38)22-12-15-26(34)27(35)16-22)32(40)37-31-28(39)17-21-8-4-5-9-24(21)30(36-31)20-6-2-1-3-7-20/h1-16,25,29,31,38H,17-18H2,(H,37,40)/t25-,29?,31+/m0/s1.
What are the key properties of (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide?
(3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide has a molecular weight of 542.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]butanamide is sourced from PubChem (CID 157322062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).