3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one

C18H23N3O2 — CID 4911229

IUPAC3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O2/c22-17(20-11-5-1-2-6-12-20)10-7-13-21-14-19-16-9-4-3-8-15(16)18(21)23/h3-4,8-9,14H,1-2,5-7,10-13H2
InChIKeySXMKWGKUFJUXOF-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.58
Rot. Bonds4

About 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one

3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one (PubChem CID 4911229) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
PubChem CID4911229
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one
SMILESO=C(CCCn1cnc2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O2/c22-17(20-11-5-1-2-6-12-20)10-7-13-21-14-19-16-9-4-3-8-15(16)18(21)23/h3-4,8-9,14H,1-2,5-7,10-13H2
InChIKeySXMKWGKUFJUXOF-UHFFFAOYSA-N
XLogP2.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
CID 56809684
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-one
CID 4904361
3-[4-oxo-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 71704392
3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 35383754
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[6-[4-(4-chlorophenyl)piperazin-1-yl]-6-oxohexyl]quinazolin-4-one
CID 39337926
3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]quinazolin-4-one
CID 7632354
3-[4-oxo-4-[(3R)-3-phenoxypyrrolidin-1-yl]butyl]quinazolin-4-one
CID 126426727
3-[4-oxo-4-(4-pyridin-3-ylsulfonylpiperazin-1-yl)butyl]quinazolin-4-one
CID 39226517
3-[4-oxo-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]butyl]quinazolin-4-one
CID 30874398

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one?
The IUPAC name of 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one (CID 4911229) is 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one is O=C(CCCn1cnc2ccccc2c1=O)N1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one?
The InChIKey is SXMKWGKUFJUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-17(20-11-5-1-2-6-12-20)10-7-13-21-14-19-16-9-4-3-8-15(16)18(21)23/h3-4,8-9,14H,1-2,5-7,10-13H2.
What are the key properties of 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one?
3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)-4-oxobutyl]quinazolin-4-one is sourced from PubChem (CID 4911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).