3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one

C20H20N2O3 — CID 71890961

IUPAC3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc3c2OCCCO3)N1C1CC1
InChIInChI=1S/C20H20N2O3/c23-20-14-5-1-2-7-16(14)21-19(22(20)13-9-10-13)15-6-3-8-17-18(15)25-12-4-11-24-17/h1-3,5-8,13,19,21H,4,9-12H2
InChIKeyWCKOBDXFGCUDBV-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.58
Rot. Bonds2

About 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one

3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 71890961) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one
PubChem CID71890961
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2cccc3c2OCCCO3)N1C1CC1
InChIInChI=1S/C20H20N2O3/c23-20-14-5-1-2-7-16(14)21-19(22(20)13-9-10-13)15-6-3-8-17-18(15)25-12-4-11-24-17/h1-3,5-8,13,19,21H,4,9-12H2
InChIKeyWCKOBDXFGCUDBV-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one (CID 71890961) is 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2cccc3c2OCCCO3)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one?
The InChIKey is WCKOBDXFGCUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20-14-5-1-2-7-16(14)21-19(22(20)13-9-10-13)15-6-3-8-17-18(15)25-12-4-11-24-17/h1-3,5-8,13,19,21H,4,9-12H2.
What are the key properties of 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one?
3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 336.39 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 71890961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).