(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid

C30H31FN2O3 — CID 138673110

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCCc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31FN2O3/c31-24-14-15-26-23(19-24)13-7-8-17-32(26)25-16-18-33(27(20-25)30(35)36)29(34)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-15,19,25,27-28H,7-8,13,16-18,20H2,(H,35,36)/t25-,27+/m1/s1
InChIKeyTXFUOFIFKNGLEC-VPUSJEBWSA-N
MW486.59 g/mol
LogP5.24
Rot. Bonds5

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid (PubChem CID 138673110) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
PubChem CID138673110
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCCc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31FN2O3/c31-24-14-15-26-23(19-24)13-7-8-17-32(26)25-16-18-33(27(20-25)30(35)36)29(34)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-15,19,25,27-28H,7-8,13,16-18,20H2,(H,35,36)/t25-,27+/m1/s1
InChIKeyTXFUOFIFKNGLEC-VPUSJEBWSA-N
XLogP5.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid (CID 138673110) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCCc3cc(F)ccc32)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
The InChIKey is TXFUOFIFKNGLEC-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H31FN2O3/c31-24-14-15-26-23(19-24)13-7-8-17-32(26)25-16-18-33(27(20-25)30(35)36)29(34)28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,14-15,19,25,27-28H,7-8,13,16-18,20H2,(H,35,36)/t25-,27+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid has a molecular weight of 486.59 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylacetyl)-4-(7-fluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 138673110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).