(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid

C29H29FN2O4 — CID 122535107

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3ccc(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-22-12-13-26-24(18-22)31(15-7-17-36-26)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
InChIKeyCIRCHUDQDLJUDW-NOZRDPDXSA-N
MW488.56 g/mol
LogP4.69
Rot. Bonds5

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid (PubChem CID 122535107) 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-(7-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-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
PubChem CID122535107
Molecular FormulaC29H29FN2O4
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3ccc(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29FN2O4/c30-22-12-13-26-24(18-22)31(15-7-17-36-26)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
InChIKeyCIRCHUDQDLJUDW-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

CID 44315499
CID 44315499
CID 90644599
CID 90644599
CID 122535106
CID 122535106
CID 122535185
CID 122535185
CID 44315451
CID 44315451
CID 53300855
CID 53300855
CID 134793042
CID 134793042
CID 134793192
CID 134793192
CID 134793294
CID 134793294
CID 134795500
CID 134795500
CID 122535105
CID 122535105
CID 122535244
CID 122535244

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-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-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid (CID 122535107) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-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-(7-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-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCOc3ccc(F)cc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
The InChIKey is CIRCHUDQDLJUDW-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-22-12-13-26-24(18-22)31(15-7-17-36-26)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-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-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-(7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122535107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).