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

C27H25ClFN3O2 — CID 23284570

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CC(O)c2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C27H25ClFN3O2/c28-22-8-1-2-9-24(22)32-26(30-23-11-10-20(29)15-21(23)27(32)34)16-25(33)19-7-5-6-18(14-19)17-31-12-3-4-13-31/h1-2,5-11,14-15,25,33H,3-4,12-13,16-17H2
InChIKeyFPVKAHBBXPRTTP-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.05
Rot. Bonds6

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

3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one (PubChem CID 23284570) has the molecular formula C27H25ClFN3O2 and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one
PubChem CID23284570
Molecular FormulaC27H25ClFN3O2
Molecular Weight477.97 g/mol
Exact Mass477.16
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CC(O)c2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C27H25ClFN3O2/c28-22-8-1-2-9-24(22)32-26(30-23-11-10-20(29)15-21(23)27(32)34)16-25(33)19-7-5-6-18(14-19)17-31-12-3-4-13-31/h1-2,5-11,14-15,25,33H,3-4,12-13,16-17H2
InChIKeyFPVKAHBBXPRTTP-UHFFFAOYSA-N
XLogP5.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one (CID 23284570) is 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one is O=c1c2cc(F)ccc2nc(CC(O)c2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one?
The InChIKey is FPVKAHBBXPRTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c28-22-8-1-2-9-24(22)32-26(30-23-11-10-20(29)15-21(23)27(32)34)16-25(33)19-7-5-6-18(14-19)17-31-12-3-4-13-31/h1-2,5-11,14-15,25,33H,3-4,12-13,16-17H2.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one has a molecular weight of 477.97 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[2-hydroxy-2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]quinazolin-4-one is sourced from PubChem (CID 23284570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).