7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C19H18FN3O — CID 22048051

IUPAC7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCC(NC1CCn2c1nc1ccc(F)cc1c2=O)c1ccccc1
InChIInChI=1S/C19H18FN3O/c1-12(13-5-3-2-4-6-13)21-17-9-10-23-18(17)22-16-8-7-14(20)11-15(16)19(23)24/h2-8,11-12,17,21H,9-10H2,1H3
InChIKeyHQZFKDZKHBKVCI-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.33
Rot. Bonds3

About 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 22048051) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID22048051
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESCC(NC1CCn2c1nc1ccc(F)cc1c2=O)c1ccccc1
InChIInChI=1S/C19H18FN3O/c1-12(13-5-3-2-4-6-13)21-17-9-10-23-18(17)22-16-8-7-14(20)11-15(16)19(23)24/h2-8,11-12,17,21H,9-10H2,1H3
InChIKeyHQZFKDZKHBKVCI-UHFFFAOYSA-N
XLogP3.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 22048051) is 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is CC(NC1CCn2c1nc1ccc(F)cc1c2=O)c1ccccc1.
What is the InChIKey of 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is HQZFKDZKHBKVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-12(13-5-3-2-4-6-13)21-17-9-10-23-18(17)22-16-8-7-14(20)11-15(16)19(23)24/h2-8,11-12,17,21H,9-10H2,1H3.
What are the key properties of 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 323.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(1-phenylethylamino)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 22048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).