2-(azepan-1-yl)-3H-quinazolin-4-one

C14H17N3O — CID 135570465

IUPAC2-(azepan-1-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCCCC2)nc2ccccc12
InChIInChI=1S/C14H17N3O/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18)
InChIKeyBRZPQZNBWGNNHD-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.30
Rot. Bonds1

About 2-(azepan-1-yl)-3H-quinazolin-4-one

2-(azepan-1-yl)-3H-quinazolin-4-one (PubChem CID 135570465) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-3H-quinazolin-4-one
PubChem CID135570465
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(azepan-1-yl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2CCCCCC2)nc2ccccc12
InChIInChI=1S/C14H17N3O/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18)
InChIKeyBRZPQZNBWGNNHD-UHFFFAOYSA-N
XLogP2.30
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(azepan-1-yl)-3H-quinazolin-4-one (CID 135570465) is 2-(azepan-1-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(azepan-1-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(azepan-1-yl)-3H-quinazolin-4-one is O=c1[nH]c(N2CCCCCC2)nc2ccccc12.
What is the InChIKey of 2-(azepan-1-yl)-3H-quinazolin-4-one?
The InChIKey is BRZPQZNBWGNNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-3H-quinazolin-4-one?
2-(azepan-1-yl)-3H-quinazolin-4-one has a molecular weight of 243.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 135570465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).