8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

C22H24FN3O2 — CID 23151331

IUPAC8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H24FN3O2/c1-16-24-21-19(6-4-7-20(21)23)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyKXXANGOYPBGNGG-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.70
Rot. Bonds6

About 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 23151331) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID23151331
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H24FN3O2/c1-16-24-21-19(6-4-7-20(21)23)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyKXXANGOYPBGNGG-UHFFFAOYSA-N
XLogP3.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 23151331) is 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is Cc1nc2c(F)cccc2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is KXXANGOYPBGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-16-24-21-19(6-4-7-20(21)23)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3.
What are the key properties of 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 381.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 23151331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).