6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one

C24H21F2N3O3 — CID 126496447

About 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one

6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one (PubChem CID 126496447) has the molecular formula C24H21F2N3O3 and a molecular weight of 437.45 g/mol. Its IUPAC name is 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
• PubChem CID: 126496447
• Molecular Formula: C24H21F2N3O3
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.16
• IUPAC Name: 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one
• SMILES: C=CC(=O)N1CC(n2cnc3c(F)c(-c4cc(O)cc(=C)/c4=C\CC)c(F)cc3c2=O)C1
• InChI: InChI=1S/C24H21F2N3O3/c1-4-6-16-13(3)7-15(30)8-17(16)21-19(25)9-18-23(22(21)26)27-12-29(24(18)32)14-10-28(11-14)20(31)5-2/h5-9,12,14,30H,2-4,10-11H2,1H3/b16-6+
• InChIKey: IDWRBMOUCORJLX-OMCISZLKSA-N
• XLogP: 2.22
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The IUPAC name of 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one (CID 126496447) is 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one.

What is the SMILES notation for 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The canonical SMILES for 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one is C=CC(=O)N1CC(n2cnc3c(F)c(-c4cc(O)cc(=C)/c4=C\CC)c(F)cc3c2=O)C1.

What is the InChIKey of 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

The InChIKey is IDWRBMOUCORJLX-OMCISZLKSA-N. The full InChI is InChI=1S/C24H21F2N3O3/c1-4-6-16-13(3)7-15(30)8-17(16)21-19(25)9-18-23(22(21)26)27-12-29(24(18)32)14-10-28(11-14)20(31)5-2/h5-9,12,14,30H,2-4,10-11H2,1H3/b16-6+.

What are the key properties of 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one?

6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one has a molecular weight of 437.45 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-7-[(6E)-3-hydroxy-5-methylidene-6-propylidenecyclohexa-1,3-dien-1-yl]-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one is sourced from PubChem (CID 126496447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).