4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid

C28H26F2N2O4 — CID 121485639

IUPAC4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26F2N2O4/c29-21-15-23-25(16-22(21)30)36-13-7-12-31(23)20-14-24(28(34)35)32(17-20)27(33)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15-16,20,24,26H,7,12-14,17H2,(H,34,35)
InChIKeyJNGPSSINJRZNLD-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.44
Rot. Bonds5

About 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid

4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 121485639) has the molecular formula C28H26F2N2O4 and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID121485639
Molecular FormulaC28H26F2N2O4
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26F2N2O4/c29-21-15-23-25(16-22(21)30)36-13-7-12-31(23)20-14-24(28(34)35)32(17-20)27(33)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15-16,20,24,26H,7,12-14,17H2,(H,34,35)
InChIKeyJNGPSSINJRZNLD-UHFFFAOYSA-N
XLogP4.44
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 122420493
N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide
CID 145121573
N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 145121575
1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 145121585
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358
(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
CID 118275035
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid (CID 121485639) is 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JNGPSSINJRZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O4/c29-21-15-23-25(16-22(21)30)36-13-7-12-31(23)20-14-24(28(34)35)32(17-20)27(33)26(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,15-16,20,24,26H,7,12-14,17H2,(H,34,35).
What are the key properties of 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid?
4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 492.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 121485639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).