7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one

C28H35FN4O — CID 142385594

IUPAC7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one
SMILESC=C(NCCCN1CCCCC1CC)c1ccc2c(c1)NC(=C)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C28H35FN4O/c1-4-25-8-5-6-16-32(25)17-7-15-30-20(2)23-11-14-26-27(18-23)31-21(3)33(28(26)34)19-22-9-12-24(29)13-10-22/h9-14,18,25,30-31H,2-8,15-17,19H2,1H3
InChIKeyYULWZMBFNFQPCJ-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.58
Rot. Bonds9

About 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one

7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one (PubChem CID 142385594) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one
PubChem CID142385594
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one
SMILESC=C(NCCCN1CCCCC1CC)c1ccc2c(c1)NC(=C)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C28H35FN4O/c1-4-25-8-5-6-16-32(25)17-7-15-30-20(2)23-11-14-26-27(18-23)31-21(3)33(28(26)34)19-22-9-12-24(29)13-10-22/h9-14,18,25,30-31H,2-8,15-17,19H2,1H3
InChIKeyYULWZMBFNFQPCJ-UHFFFAOYSA-N
XLogP5.58
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[1-[3-(2-butylpiperidin-1-yl)propylamino]ethenyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one;prop-1-ene
CID 142385476
N-[3-(2-ethylpiperidin-1-yl)propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860958
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 133202306
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[(3-fluorophenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 24804900
3-(2-ethylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 109021052
N-[3-(2-ethylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 143609530
2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
CID 89110444
6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 159649136
3-(3,4-dichlorophenyl)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 100596826
2-[(4-bromophenyl)methyl]-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-hydroxyisoindole-5-carboxamide
CID 90800740
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 3238121

Frequently Asked Questions

What is the IUPAC name of 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one (CID 142385594) is 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one is C=C(NCCCN1CCCCC1CC)c1ccc2c(c1)NC(=C)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one?
The InChIKey is YULWZMBFNFQPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-4-25-8-5-6-16-32(25)17-7-15-30-20(2)23-11-14-26-27(18-23)31-21(3)33(28(26)34)19-22-9-12-24(29)13-10-22/h9-14,18,25,30-31H,2-8,15-17,19H2,1H3.
What are the key properties of 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one?
7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one has a molecular weight of 462.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[3-(2-ethylpiperidin-1-yl)propylamino]ethenyl]-3-[(4-fluorophenyl)methyl]-2-methylidene-1H-quinazolin-4-one is sourced from PubChem (CID 142385594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).