7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one

C28H36FN5O4 — CID 176912162

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1
InChIInChI=1S/C28H36FN5O4/c1-18(35)33-8-4-19(5-9-33)15-38-21-12-22(29)25-23(13-21)30-24(31-26(25)36)14-32-16-28(17-32)6-10-34(11-7-28)27(37)20-2-3-20/h12-13,19-20H,2-11,14-17H2,1H3,(H,30,31,36)
InChIKeyFQQRAPHYRBWRPS-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.53
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912162) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one
PubChem CID176912162
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1
InChIInChI=1S/C28H36FN5O4/c1-18(35)33-8-4-19(5-9-33)15-38-21-12-22(29)25-23(13-21)30-24(31-26(25)36)14-32-16-28(17-32)6-10-34(11-7-28)27(37)20-2-3-20/h12-13,19-20H,2-11,14-17H2,1H3,(H,30,31,36)
InChIKeyFQQRAPHYRBWRPS-UHFFFAOYSA-N
XLogP2.53
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.53
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]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one (CID 176912162) is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CN4CC5(CCN(C(=O)C6CC6)CC5)C4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is FQQRAPHYRBWRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-18(35)33-8-4-19(5-9-33)15-38-21-12-22(29)25-23(13-21)30-24(31-26(25)36)14-32-16-28(17-32)6-10-34(11-7-28)27(37)20-2-3-20/h12-13,19-20H,2-11,14-17H2,1H3,(H,30,31,36).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 525.63 g/mol, XLogP of 2.53, 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]-2-[[7-(cyclopropanecarbonyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).