azepan-1-yl-(2-phenylquinazolin-4-yl)methanone

C21H21N3O — CID 13336375

IUPACazepan-1-yl-(2-phenylquinazolin-4-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)nc2ccccc12)N1CCCCCC1
InChIInChI=1S/C21H21N3O/c25-21(24-14-8-1-2-9-15-24)19-17-12-6-7-13-18(17)22-20(23-19)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyYBIQOPFCPPGNRF-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.31
Rot. Bonds2

About azepan-1-yl-(2-phenylquinazolin-4-yl)methanone

azepan-1-yl-(2-phenylquinazolin-4-yl)methanone (PubChem CID 13336375) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is azepan-1-yl-(2-phenylquinazolin-4-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-phenylquinazolin-4-yl)methanone
PubChem CID13336375
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Nameazepan-1-yl-(2-phenylquinazolin-4-yl)methanone
SMILESO=C(c1nc(-c2ccccc2)nc2ccccc12)N1CCCCCC1
InChIInChI=1S/C21H21N3O/c25-21(24-14-8-1-2-9-15-24)19-17-12-6-7-13-18(17)22-20(23-19)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2
InChIKeyYBIQOPFCPPGNRF-UHFFFAOYSA-N
XLogP4.31
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-phenylquinazolin-4-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 56941689
(4-hydroxy-1-phenylisoquinolin-3-yl)-piperidin-1-ylmethanone
CID 46329037
(4-methyl-2-phenylquinazolin-7-yl)-piperidin-1-ylmethanone
CID 146476155
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618
piperidin-1-yl(1,2,3,4-tetrahydroacridin-9-yl)methanone
CID 23499
(2-aminoquinolin-4-yl)-(azepan-1-yl)methanone
CID 62154164
(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-fluorophenyl)quinazolin-4-yl]methanone
CID 90410954
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
piperidin-1-yl-(2-pyridin-3-ylquinolin-4-yl)methanone
CID 25179508
azocan-1-yl-(3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-1-yl)methanone
CID 55628775
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-phenylquinazolin-4-yl)methanone?
The IUPAC name of azepan-1-yl-(2-phenylquinazolin-4-yl)methanone (CID 13336375) is azepan-1-yl-(2-phenylquinazolin-4-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-phenylquinazolin-4-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-phenylquinazolin-4-yl)methanone is O=C(c1nc(-c2ccccc2)nc2ccccc12)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-phenylquinazolin-4-yl)methanone?
The InChIKey is YBIQOPFCPPGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21(24-14-8-1-2-9-15-24)19-17-12-6-7-13-18(17)22-20(23-19)16-10-4-3-5-11-16/h3-7,10-13H,1-2,8-9,14-15H2.
What are the key properties of azepan-1-yl-(2-phenylquinazolin-4-yl)methanone?
azepan-1-yl-(2-phenylquinazolin-4-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-phenylquinazolin-4-yl)methanone is sourced from PubChem (CID 13336375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).