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

C29H30N2O4 — CID 122535105

IUPAC(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-28(27(21-10-3-1-4-11-21)22-12-5-2-6-13-22)31-18-16-23(20-25(31)29(33)34)30-17-9-19-35-26-15-8-7-14-24(26)30/h1-8,10-15,23,25,27H,9,16-20H2,(H,33,34)/t23-,25+/m1/s1
InChIKeyDBDPCPQYEIPZDA-NOZRDPDXSA-N
MW470.57 g/mol
LogP4.55
Rot. Bonds5

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

(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid (PubChem CID 122535105) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
PubChem CID122535105
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCOc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O4/c32-28(27(21-10-3-1-4-11-21)22-12-5-2-6-13-22)31-18-16-23(20-25(31)29(33)34)30-17-9-19-35-26-15-8-7-14-24(26)30/h1-8,10-15,23,25,27H,9,16-20H2,(H,33,34)/t23-,25+/m1/s1
InChIKeyDBDPCPQYEIPZDA-NOZRDPDXSA-N
XLogP4.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid (CID 122535105) is (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCOc3ccccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
The InChIKey is DBDPCPQYEIPZDA-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H30N2O4/c32-28(27(21-10-3-1-4-11-21)22-12-5-2-6-13-22)31-18-16-23(20-25(31)29(33)34)30-17-9-19-35-26-15-8-7-14-24(26)30/h1-8,10-15,23,25,27H,9,16-20H2,(H,33,34)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid?
(2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 122535105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).