7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one

C23H31FN4O3S — CID 170749178

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCN(C)CC4)nc3c2)CC1
InChIInChI=1S/C23H31FN4O3S/c1-15(29)28-9-3-16(4-10-28)13-31-17-11-19(24)22-20(12-17)25-21(26-23(22)30)14-32-18-5-7-27(2)8-6-18/h11-12,16,18H,3-10,13-14H2,1-2H3,(H,25,26,30)
InChIKeyYKUIGBFEPBJMIQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.03
Rot. Bonds6

About 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 170749178) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID170749178
Molecular FormulaC23H31FN4O3S
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCN(C)CC4)nc3c2)CC1
InChIInChI=1S/C23H31FN4O3S/c1-15(29)28-9-3-16(4-10-28)13-31-17-11-19(24)22-20(12-17)25-21(26-23(22)30)14-32-18-5-7-27(2)8-6-18/h11-12,16,18H,3-10,13-14H2,1-2H3,(H,25,26,30)
InChIKeyYKUIGBFEPBJMIQ-UHFFFAOYSA-N
XLogP3.03
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.03
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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 170749178) is 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one is CC(=O)N1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCN(C)CC4)nc3c2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is YKUIGBFEPBJMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-15(29)28-9-3-16(4-10-28)13-31-17-11-19(24)22-20(12-17)25-21(26-23(22)30)14-32-18-5-7-27(2)8-6-18/h11-12,16,18H,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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 462.59 g/mol, XLogP of 3.03, 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-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 170749178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).