7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one

C27H25FN4O2 — CID 45483190

IUPAC7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21
InChIInChI=1S/C27H25FN4O2/c28-20-6-7-21-25(14-20)34-31-26(21)18-8-10-32(11-9-18)16-17-12-23-22(24(33)13-17)15-29-27(30-23)19-4-2-1-3-5-19/h1-7,14-15,17-18H,8-13,16H2
InChIKeyLSEUGCSNKVUOIA-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.05
Rot. Bonds4

About 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one

7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 45483190) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID45483190
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21
InChIInChI=1S/C27H25FN4O2/c28-20-6-7-21-25(14-20)34-31-26(21)18-8-10-32(11-9-18)16-17-12-23-22(24(33)13-17)15-29-27(30-23)19-4-2-1-3-5-19/h1-7,14-15,17-18H,8-13,16H2
InChIKeyLSEUGCSNKVUOIA-UHFFFAOYSA-N
XLogP5.05
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one (CID 45483190) is 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one is O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2nc(-c3ccccc3)ncc21.
What is the InChIKey of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is LSEUGCSNKVUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-20-6-7-21-25(14-20)34-31-26(21)18-8-10-32(11-9-18)16-17-12-23-22(24(33)13-17)15-29-27(30-23)19-4-2-1-3-5-19/h1-7,14-15,17-18H,8-13,16H2.
What are the key properties of 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one?
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 456.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 45483190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).