(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid

C29H29FN2O4 — CID 122535106

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-22-12-13-24-26(18-22)36-17-7-15-31(24)23-14-16-32(25(19-23)29(34)35)28(33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,23,25,27H,7,14-17,19H2,(H,34,35)/t23-,25+/m1/s1
InChIKeyCSFNKZLNHAGZBY-NOZRDPDXSA-N
MW488.56 g/mol
LogP4.69
Rot. Bonds5

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid (PubChem CID 122535106) has the molecular formula C29H29FN2O4 and a molecular weight of 488.56 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
PubChem CID122535106
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-22-12-13-24-26(18-22)36-17-7-15-31(24)23-14-16-32(25(19-23)29(34)35)28(33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,23,25,27H,7,14-17,19H2,(H,34,35)/t23-,25+/m1/s1
InChIKeyCSFNKZLNHAGZBY-NOZRDPDXSA-N
XLogP4.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[4-[(3,4-Difluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 44315499
2-[4-[4-[4-(2-Phenylacetyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644599
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
CID 122535107
methyl (2S,4R)-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylate
CID 122535185
2-[2-[2-[4-[(4-Fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 44315451
N-(2-(3-(4-(hydroxydiphenylmethyl)piperidin-1-yl)propoxy)phenyl)acetamide 2,2,2-trifluoroacetate
CID 53300855
1'-[2-(4-fluorophenyl)acetyl]-5-phenylspiro[3H-1,5-benzoxazepine-2,4'-piperidine]-4-one
CID 134793042
1-[5-[(2-Ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-(4-fluorophenyl)ethanone
CID 134793192
(4-Fluorophenyl)-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134793294
2-(4-Fluorophenyl)-1-[5-(2-phenylethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134795500
(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
CID 122535105
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
CID 122535244

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid (CID 122535106) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCOc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
The InChIKey is CSFNKZLNHAGZBY-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-22-12-13-24-26(18-22)36-17-7-15-31(24)23-14-16-32(25(19-23)29(34)35)28(33)27(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-13,18,23,25,27H,7,14-17,19H2,(H,34,35)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).