1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one

C24H19N3O2 — CID 135275353

IUPAC1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ncc3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1
InChIInChI=1S/C24H19N3O2/c1-2-23(29)27-13-18(14-27)24-25-12-17-9-16(7-8-22(17)26-24)21-11-19(28)10-15-5-3-4-6-20(15)21/h2-12,18,28H,1,13-14H2
InChIKeyKAZNOJQXONECOO-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.27
Rot. Bonds3

About 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135275353) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID135275353
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(c2ncc3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1
InChIInChI=1S/C24H19N3O2/c1-2-23(29)27-13-18(14-27)24-25-12-17-9-16(7-8-22(17)26-24)21-11-19(28)10-15-5-3-4-6-20(15)21/h2-12,18,28H,1,13-14H2
InChIKeyKAZNOJQXONECOO-UHFFFAOYSA-N
XLogP4.27
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 135275353) is 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2ncc3cc(-c4cc(O)cc5ccccc45)ccc3n2)C1.
What is the InChIKey of 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is KAZNOJQXONECOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-2-23(29)27-13-18(14-27)24-25-12-17-9-16(7-8-22(17)26-24)21-11-19(28)10-15-5-3-4-6-20(15)21/h2-12,18,28H,1,13-14H2.
What are the key properties of 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135275353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).