6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one

C14H17ClN4O — CID 137280414

IUPAC6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one
SMILESCC1CCN(c2nc3ccc(Cl)cc3c(=O)[nH]2)CCN1
InChIInChI=1S/C14H17ClN4O/c1-9-4-6-19(7-5-16-9)14-17-12-3-2-10(15)8-11(12)13(20)18-14/h2-3,8-9,16H,4-7H2,1H3,(H,17,18,20)
InChIKeyNISBAZFTMISLIW-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.76
Rot. Bonds1

About 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one

6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one (PubChem CID 137280414) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one
PubChem CID137280414
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one
SMILESCC1CCN(c2nc3ccc(Cl)cc3c(=O)[nH]2)CCN1
InChIInChI=1S/C14H17ClN4O/c1-9-4-6-19(7-5-16-9)14-17-12-3-2-10(15)8-11(12)13(20)18-14/h2-3,8-9,16H,4-7H2,1H3,(H,17,18,20)
InChIKeyNISBAZFTMISLIW-UHFFFAOYSA-N
XLogP1.76
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-pyrrolidin-1-yl-3H-quinazolin-4-one
CID 135932587
6-chloro-3-(3-methylpiperazin-1-yl)-1H-quinoxalin-2-one
CID 59995579
6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622
6-amino-2-(4-methylpiperazin-1-yl)-3H-quinazolin-4-one
CID 136808513
6-amino-2-(3-methylpiperidin-1-yl)-3H-quinazolin-4-one
CID 136808516
(6-chloro-2-cyclopropylquinolin-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119579132
6-amino-2-morpholin-4-yl-3H-quinazolin-4-one
CID 136808511
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137091731
6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one (CID 137280414) is 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one is CC1CCN(c2nc3ccc(Cl)cc3c(=O)[nH]2)CCN1.
What is the InChIKey of 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one?
The InChIKey is NISBAZFTMISLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9-4-6-19(7-5-16-9)14-17-12-3-2-10(15)8-11(12)13(20)18-14/h2-3,8-9,16H,4-7H2,1H3,(H,17,18,20).
What are the key properties of 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one?
6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one has a molecular weight of 292.77 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(5-methyl-1,4-diazepan-1-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 137280414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).