3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione

C18H23N3O3 — CID 4905579

IUPAC3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O3/c22-16(20-11-5-1-2-6-12-20)10-7-13-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9H,1-2,5-7,10-13H2,(H,19,24)
InChIKeyMFXGILDSVPAUHB-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.87
Rot. Bonds4

About 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione

3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione (PubChem CID 4905579) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
PubChem CID4905579
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
SMILESO=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCCCCC1
InChIInChI=1S/C18H23N3O3/c22-16(20-11-5-1-2-6-12-20)10-7-13-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9H,1-2,5-7,10-13H2,(H,19,24)
InChIKeyMFXGILDSVPAUHB-UHFFFAOYSA-N
XLogP1.87
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360
3-(3-morpholin-4-yl-3-oxopropyl)-1H-quinazoline-2,4-dione
CID 4910902
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517
3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
3-[6-[4-(2-hydroxybenzoyl)piperazin-1-yl]-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 55646127
N-(4-chlorophenyl)-4-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4302111
3-[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 128962778
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 3030727
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione (CID 4905579) is 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione is O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N1CCCCCC1.
What is the InChIKey of 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione?
The InChIKey is MFXGILDSVPAUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-16(20-11-5-1-2-6-12-20)10-7-13-21-17(23)14-8-3-4-9-15(14)19-18(21)24/h3-4,8-9H,1-2,5-7,10-13H2,(H,19,24).
What are the key properties of 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione?
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione has a molecular weight of 329.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4905579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).