3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one

C26H24ClFN4O — CID 18363016

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CCc2cccc(CN3CCCC3)n2)n1-c1ccccc1Cl
InChIInChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-2,5-10,12,16H,3-4,11,13-15,17H2
InChIKeyWMXLIMYDYBDRJW-UHFFFAOYSA-N
MW462.96 g/mol
LogP4.95
Rot. Bonds6

About 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one (PubChem CID 18363016) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one
PubChem CID18363016
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CCc2cccc(CN3CCCC3)n2)n1-c1ccccc1Cl
InChIInChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-2,5-10,12,16H,3-4,11,13-15,17H2
InChIKeyWMXLIMYDYBDRJW-UHFFFAOYSA-N
XLogP4.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one (CID 18363016) is 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one is O=c1c2cc(F)ccc2nc(CCc2cccc(CN3CCCC3)n2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one?
The InChIKey is WMXLIMYDYBDRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-2,5-10,12,16H,3-4,11,13-15,17H2.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one has a molecular weight of 462.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]quinazolin-4-one is sourced from PubChem (CID 18363016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).