3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C27H26FN3O4 — CID 17431478

IUPAC3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C27H26FN3O4/c1-34-24-16-18(8-13-23(24)35-17-25(32)30-14-4-5-15-30)26-29-22-7-3-2-6-21(22)27(33)31(26)20-11-9-19(28)10-12-20/h2-3,6-13,16,26,29H,4-5,14-15,17H2,1H3
InChIKeyWHBHBAFSZLFTOV-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.61
Rot. Bonds6

About 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 17431478) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID17431478
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC Name3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C27H26FN3O4/c1-34-24-16-18(8-13-23(24)35-17-25(32)30-14-4-5-15-30)26-29-22-7-3-2-6-21(22)27(33)31(26)20-11-9-19(28)10-12-20/h2-3,6-13,16,26,29H,4-5,14-15,17H2,1H3
InChIKeyWHBHBAFSZLFTOV-UHFFFAOYSA-N
XLogP4.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 17431478) is 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one is COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WHBHBAFSZLFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-34-24-16-18(8-13-23(24)35-17-25(32)30-14-4-5-15-30)26-29-22-7-3-2-6-21(22)27(33)31(26)20-11-9-19(28)10-12-20/h2-3,6-13,16,26,29H,4-5,14-15,17H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 475.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 17431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).