3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one

C25H25FN4O5 — CID 39309980

IUPAC3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCC(=O)N3CCC(c4noc5cc(F)ccc45)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H25FN4O5/c1-33-21-12-18-19(13-22(21)34-2)27-14-30(25(18)32)10-7-23(31)29-8-5-15(6-9-29)24-17-4-3-16(26)11-20(17)35-28-24/h3-4,11-15H,5-10H2,1-2H3
InChIKeyCDEKKQBRTKONPZ-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.49
Rot. Bonds6

About 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one

3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one (PubChem CID 39309980) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
PubChem CID39309980
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one
SMILESCOc1cc2ncn(CCC(=O)N3CCC(c4noc5cc(F)ccc45)CC3)c(=O)c2cc1OC
InChIInChI=1S/C25H25FN4O5/c1-33-21-12-18-19(13-22(21)34-2)27-14-30(25(18)32)10-7-23(31)29-8-5-15(6-9-29)24-17-4-3-16(26)11-20(17)35-28-24/h3-4,11-15H,5-10H2,1-2H3
InChIKeyCDEKKQBRTKONPZ-UHFFFAOYSA-N
XLogP3.49
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one?
The IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one (CID 39309980) is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one?
The canonical SMILES for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one is COc1cc2ncn(CCC(=O)N3CCC(c4noc5cc(F)ccc45)CC3)c(=O)c2cc1OC.
What is the InChIKey of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one?
The InChIKey is CDEKKQBRTKONPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-33-21-12-18-19(13-22(21)34-2)27-14-30(25(18)32)10-7-23(31)29-8-5-15(6-9-29)24-17-4-3-16(26)11-20(17)35-28-24/h3-4,11-15H,5-10H2,1-2H3.
What are the key properties of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one?
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one has a molecular weight of 480.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one is sourced from PubChem (CID 39309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).