7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one

C23H31FN4O4 — CID 176912143

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCOCC4)nc3c2)CC1
InChIInChI=1S/C23H31FN4O4/c1-15(29)28-7-3-16(4-8-28)14-32-18-11-19(24)22-20(12-18)25-21(26-23(22)30)13-27(2)17-5-9-31-10-6-17/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,25,26,30)
InChIKeyVNLZKYLGDBKAFR-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.31
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one (PubChem CID 176912143) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one
PubChem CID176912143
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCOCC4)nc3c2)CC1
InChIInChI=1S/C23H31FN4O4/c1-15(29)28-7-3-16(4-8-28)14-32-18-11-19(24)22-20(12-18)25-21(26-23(22)30)13-27(2)17-5-9-31-10-6-17/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,25,26,30)
InChIKeyVNLZKYLGDBKAFR-UHFFFAOYSA-N
XLogP2.31
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one (CID 176912143) is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN(C)C4CCOCC4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one?
The InChIKey is VNLZKYLGDBKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-15(29)28-7-3-16(4-8-28)14-32-18-11-19(24)22-20(12-18)25-21(26-23(22)30)13-27(2)17-5-9-31-10-6-17/h11-12,16-17H,3-10,13-14H2,1-2H3,(H,25,26,30).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one has a molecular weight of 446.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[methyl(oxan-4-yl)amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 176912143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).