3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one

C23H23FN4O2 — CID 18467234

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O2/c1-15-25-20-5-3-2-4-18(20)23(29)28(15)13-12-27-10-8-16(9-11-27)22-19-7-6-17(24)14-21(19)30-26-22/h2-7,14,16H,8-13H2,1H3
InChIKeyZBDHXTPKIBKYLI-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.86
Rot. Bonds4

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one (PubChem CID 18467234) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one
PubChem CID18467234
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C23H23FN4O2/c1-15-25-20-5-3-2-4-18(20)23(29)28(15)13-12-27-10-8-16(9-11-27)22-19-7-6-17(24)14-21(19)30-26-22/h2-7,14,16H,8-13H2,1H3
InChIKeyZBDHXTPKIBKYLI-UHFFFAOYSA-N
XLogP3.86
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one (CID 18467234) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one?
The InChIKey is ZBDHXTPKIBKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15-25-20-5-3-2-4-18(20)23(29)28(15)13-12-27-10-8-16(9-11-27)22-19-7-6-17(24)14-21(19)30-26-22/h2-7,14,16H,8-13H2,1H3.
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one has a molecular weight of 406.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 18467234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).