2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one

C20H22N4O — CID 168553083

IUPAC2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
SMILESCN1CCCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C20H22N4O/c1-23-11-4-12-24(14-13-23)16-9-7-15(8-10-16)19-21-18-6-3-2-5-17(18)20(25)22-19/h2-3,5-10H,4,11-14H2,1H3,(H,21,22,25)
InChIKeyQCLDKNQYAUHWMN-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.73
Rot. Bonds2

About 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one

2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one (PubChem CID 168553083) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
PubChem CID168553083
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
SMILESCN1CCCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C20H22N4O/c1-23-11-4-12-24(14-13-23)16-9-7-15(8-10-16)19-21-18-6-3-2-5-17(18)20(25)22-19/h2-3,5-10H,4,11-14H2,1H3,(H,21,22,25)
InChIKeyQCLDKNQYAUHWMN-UHFFFAOYSA-N
XLogP2.73
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]quinoline;hydrochloride
CID 42887250
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3H-quinazolin-4-one
CID 135413659
2-[4-(3,5-dichlorophenyl)phenyl]-3H-quinazolin-4-one
CID 168551464
2-[4-[1-(dimethylamino)ethyl]phenyl]-3H-quinazolin-4-one
CID 168550887
methyl 4-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 135476431
2-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3H-quinazolin-4-one
CID 168553356

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one (CID 168553083) is 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one is CN1CCCN(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one?
The InChIKey is QCLDKNQYAUHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-23-11-4-12-24(14-13-23)16-9-7-15(8-10-16)19-21-18-6-3-2-5-17(18)20(25)22-19/h2-3,5-10H,4,11-14H2,1H3,(H,21,22,25).
What are the key properties of 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one?
2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one has a molecular weight of 334.42 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168553083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).