2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C22H25FN4O3 — CID 8984155

IUPAC2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCOc1ccc(/C=N\Nc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F
InChIInChI=1S/C22H25FN4O3/c1-15(2)30-12-6-11-27-21(28)17-7-4-5-8-19(17)25-22(27)26-24-14-16-9-10-20(29-3)18(23)13-16/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,25,26)/b24-14-
InChIKeyHPZNPIFHDLDFIE-OYKKKHCWSA-N
MW412.47 g/mol
LogP3.81
Rot. Bonds9

About 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 8984155) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID8984155
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCOc1ccc(/C=N\Nc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F
InChIInChI=1S/C22H25FN4O3/c1-15(2)30-12-6-11-27-21(28)17-7-4-5-8-19(17)25-22(27)26-24-14-16-9-10-20(29-3)18(23)13-16/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,25,26)/b24-14-
InChIKeyHPZNPIFHDLDFIE-OYKKKHCWSA-N
XLogP3.81
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299253
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-[(2Z)-2-[[5-(2-fluorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299885
2-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 8984147
3-(3-methoxypropyl)-2-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]quinazolin-4-one
CID 9299099
3-(3-propan-2-yloxypropyl)-2-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]quinazolin-4-one
CID 8984080
3-(3-methoxypropyl)-2-[(2Z)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299457
3-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
3-(3-methoxypropyl)-2-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 9299243
2-[(2Z)-2-[1-(2-methoxy-5-methylphenyl)ethylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299851
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
CID 8982230

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 8984155) is 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is COc1ccc(/C=N\Nc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F.
What is the InChIKey of 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is HPZNPIFHDLDFIE-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-15(2)30-12-6-11-27-21(28)17-7-4-5-8-19(17)25-22(27)26-24-14-16-9-10-20(29-3)18(23)13-16/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,25,26)/b24-14-.
What are the key properties of 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 412.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 8984155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).