(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone

C26H29FN4O — CID 91915578

IUPAC(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
SMILESCC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C26H29FN4O/c1-19(2)17-30-18-21-6-3-4-9-23(21)31-15-12-28-25(31)26(30)10-13-29(14-11-26)24(32)20-7-5-8-22(27)16-20/h3-9,12,15-16,19H,10-11,13-14,17-18H2,1-2H3
InChIKeyAWKZCSRVRYZLJP-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.61
Rot. Bonds3

About (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone

(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone (PubChem CID 91915578) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
PubChem CID91915578
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone
SMILESCC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccc(F)c1)CC2
InChIInChI=1S/C26H29FN4O/c1-19(2)17-30-18-21-6-3-4-9-23(21)31-15-12-28-25(31)26(30)10-13-29(14-11-26)24(32)20-7-5-8-22(27)16-20/h3-9,12,15-16,19H,10-11,13-14,17-18H2,1-2H3
InChIKeyAWKZCSRVRYZLJP-UHFFFAOYSA-N
XLogP4.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone (CID 91915578) is (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone is CC(C)CN1Cc2ccccc2-n2ccnc2C12CCN(C(=O)c1cccc(F)c1)CC2.
What is the InChIKey of (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is AWKZCSRVRYZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-19(2)17-30-18-21-6-3-4-9-23(21)31-15-12-28-25(31)26(30)10-13-29(14-11-26)24(32)20-7-5-8-22(27)16-20/h3-9,12,15-16,19H,10-11,13-14,17-18H2,1-2H3.
What are the key properties of (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone?
(3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[5-(2-methylpropyl)spiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 91915578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).