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'}

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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).