1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one

C25H25FN4O — CID 59490303

IUPAC1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncc2c(n1)-c1ccccc1C(c1ccccc1F)C2
InChIInChI=1S/C25H25FN4O/c26-22-10-4-3-8-19(22)21-15-17-16-28-25(27-12-6-14-30-13-5-11-23(30)31)29-24(17)20-9-2-1-7-18(20)21/h1-4,7-10,16,21H,5-6,11-15H2,(H,27,28,29)
InChIKeyWBOSSQWZUIXLQU-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.40
Rot. Bonds6

About 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 59490303) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID59490303
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncc2c(n1)-c1ccccc1C(c1ccccc1F)C2
InChIInChI=1S/C25H25FN4O/c26-22-10-4-3-8-19(22)21-15-17-16-28-25(27-12-6-14-30-13-5-11-23(30)31)29-24(17)20-9-2-1-7-18(20)21/h1-4,7-10,16,21H,5-6,11-15H2,(H,27,28,29)
InChIKeyWBOSSQWZUIXLQU-UHFFFAOYSA-N
XLogP4.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]-6-phenyl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489668
6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 91012161
4-tert-butyl-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzamide
CID 59489637
N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide
CID 158896931
(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489803
2-[4-[[(6R)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 59489613
1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
CID 59489988
6-[4-[(2-methoxyphenyl)methylamino]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489849
(6R)-N-(3-ethenyl-4-fluorophenyl)-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 90768522
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[[4-(5-methylfuran-2-yl)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 95801062
1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
CID 59489861

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one (CID 59490303) is 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncc2c(n1)-c1ccccc1C(c1ccccc1F)C2.
What is the InChIKey of 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is WBOSSQWZUIXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-22-10-4-3-8-19(22)21-15-17-16-28-25(27-12-6-14-30-13-5-11-23(30)31)29-24(17)20-9-2-1-7-18(20)21/h1-4,7-10,16,21H,5-6,11-15H2,(H,27,28,29).
What are the key properties of 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 416.50 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 59490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).