[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

C25H27ClN4O — CID 20912092

IUPAC[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCCCC1c1cccnc1
InChIInChI=1S/C25H27ClN4O/c26-20-12-10-18(11-13-20)24-28-23(22-9-2-1-4-15-29(22)24)25(31)30-16-5-3-8-21(30)19-7-6-14-27-17-19/h6-7,10-14,17,21H,1-5,8-9,15-16H2
InChIKeyDOZWEABESQIKON-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.69
Rot. Bonds3

About [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (PubChem CID 20912092) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
PubChem CID20912092
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
SMILESO=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCCCC1c1cccnc1
InChIInChI=1S/C25H27ClN4O/c26-20-12-10-18(11-13-20)24-28-23(22-9-2-1-4-15-29(22)24)25(31)30-16-5-3-8-21(30)19-7-6-14-27-17-19/h6-7,10-14,17,21H,1-5,8-9,15-16H2
InChIKeyDOZWEABESQIKON-UHFFFAOYSA-N
XLogP5.69
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

2-(4-chlorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone
CID 110871568
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
3-[(4-chlorophenyl)methylideneamino]-5-(2-pyridin-3-ylpiperidine-1-carbonyl)-2H-triazol-4-one
CID 3666473
[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 20912094
[(2S)-2-pyridin-3-ylpiperidin-1-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193301
[4-(2-amino-6-methylpyrimidin-4-yl)phenyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 119061895
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(2-amino-6-chlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 63658212
(5-phenyl-1,2-oxazol-3-yl)-[(2R)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 95708141
(2-methylphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110871555
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone (CID 20912092) is [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is O=C(c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)N1CCCCC1c1cccnc1.
What is the InChIKey of [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
The InChIKey is DOZWEABESQIKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c26-20-12-10-18(11-13-20)24-28-23(22-9-2-1-4-15-29(22)24)25(31)30-16-5-3-8-21(30)19-7-6-14-27-17-19/h6-7,10-14,17,21H,1-5,8-9,15-16H2.
What are the key properties of [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone?
[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone has a molecular weight of 434.97 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 20912092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).