6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one

C27H26FN3O2 — CID 137298706

IUPAC6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one
SMILESCOc1ccccc1-c1ccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)cc1
InChIInChI=1S/C27H26FN3O2/c1-33-25-7-3-2-6-22(25)19-10-8-18(9-11-19)16-31-14-4-5-20(17-31)26-29-24-13-12-21(28)15-23(24)27(32)30-26/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,29,30,32)
InChIKeyKVKKASNTZSKECC-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.12
Rot. Bonds5

About 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one

6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one (PubChem CID 137298706) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one
PubChem CID137298706
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one
SMILESCOc1ccccc1-c1ccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)cc1
InChIInChI=1S/C27H26FN3O2/c1-33-25-7-3-2-6-22(25)19-10-8-18(9-11-19)16-31-14-4-5-20(17-31)26-29-24-13-12-21(28)15-23(24)27(32)30-26/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,29,30,32)
InChIKeyKVKKASNTZSKECC-UHFFFAOYSA-N
XLogP5.12
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one (CID 137298706) is 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one is COc1ccccc1-c1ccc(CN2CCCC(c3nc4ccc(F)cc4c(=O)[nH]3)C2)cc1.
What is the InChIKey of 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one?
The InChIKey is KVKKASNTZSKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-33-25-7-3-2-6-22(25)19-10-8-18(9-11-19)16-31-14-4-5-20(17-31)26-29-24-13-12-21(28)15-23(24)27(32)30-26/h2-3,6-13,15,20H,4-5,14,16-17H2,1H3,(H,29,30,32).
What are the key properties of 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one?
6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one has a molecular weight of 443.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137298706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).