7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C18H15N3O — CID 54009576

IUPAC7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESNc1ccc2nc3n(c(=O)c2c1)CCC3=Cc1ccccc1
InChIInChI=1S/C18H15N3O/c19-14-6-7-16-15(11-14)18(22)21-9-8-13(17(21)20-16)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9,19H2
InChIKeyKRILNOVCZVNXHJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.92
Rot. Bonds1

About 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 54009576) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID54009576
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESNc1ccc2nc3n(c(=O)c2c1)CCC3=Cc1ccccc1
InChIInChI=1S/C18H15N3O/c19-14-6-7-16-15(11-14)18(22)21-9-8-13(17(21)20-16)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9,19H2
InChIKeyKRILNOVCZVNXHJ-UHFFFAOYSA-N
XLogP2.92
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 54009576) is 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is Nc1ccc2nc3n(c(=O)c2c1)CCC3=Cc1ccccc1.
What is the InChIKey of 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is KRILNOVCZVNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O/c19-14-6-7-16-15(11-14)18(22)21-9-8-13(17(21)20-16)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9,19H2.
What are the key properties of 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 289.34 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 54009576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).