2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one

C20H26N4O — CID 91915567

IUPAC2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C
InChIInChI=1S/C20H26N4O/c1-15(2)18(25)23-11-8-20(9-12-23)19-21-10-13-24(19)17-7-5-4-6-16(17)14-22(20)3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyYFPHVCHEIPFOSS-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.79
Rot. Bonds1

About 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one

2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 91915567) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one
PubChem CID91915567
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one
SMILESCC(C)C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C
InChIInChI=1S/C20H26N4O/c1-15(2)18(25)23-11-8-20(9-12-23)19-21-10-13-24(19)17-7-5-4-6-16(17)14-22(20)3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
InChIKeyYFPHVCHEIPFOSS-UHFFFAOYSA-N
XLogP2.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one (CID 91915567) is 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one is CC(C)C(=O)N1CCC2(CC1)c1nccn1-c1ccccc1CN2C.
What is the InChIKey of 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is YFPHVCHEIPFOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15(2)18(25)23-11-8-20(9-12-23)19-21-10-13-24(19)17-7-5-4-6-16(17)14-22(20)3/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3.
What are the key properties of 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one?
2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 338.46 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylspiro[6H-imidazo[1,2-a][1,4]benzodiazepine-4,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 91915567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).