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

C24H32FN5O4 — CID 176912140

IUPAC7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(CNc2nc3cc(OCC4CCN(C(C)=O)CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H32FN5O4/c1-15(31)29-7-3-17(4-8-29)13-26-24-27-21-12-19(11-20(25)22(21)23(33)28-24)34-14-18-5-9-30(10-6-18)16(2)32/h11-12,17-18H,3-10,13-14H2,1-2H3,(H2,26,27,28,33)
InChIKeyCBUSJHSBUCJHSN-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.37
Rot. Bonds6

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

7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one (PubChem CID 176912140) has the molecular formula C24H32FN5O4 and a molecular weight of 473.55 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one
PubChem CID176912140
Molecular FormulaC24H32FN5O4
Molecular Weight473.55 g/mol
Exact Mass473.24
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one
SMILESCC(=O)N1CCC(CNc2nc3cc(OCC4CCN(C(C)=O)CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H32FN5O4/c1-15(31)29-7-3-17(4-8-29)13-26-24-27-21-12-19(11-20(25)22(21)23(33)28-24)34-14-18-5-9-30(10-6-18)16(2)32/h11-12,17-18H,3-10,13-14H2,1-2H3,(H2,26,27,28,33)
InChIKeyCBUSJHSBUCJHSN-UHFFFAOYSA-N
XLogP2.37
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one (CID 176912140) is 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one is CC(=O)N1CCC(CNc2nc3cc(OCC4CCN(C(C)=O)CC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one?
The InChIKey is CBUSJHSBUCJHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4/c1-15(31)29-7-3-17(4-8-29)13-26-24-27-21-12-19(11-20(25)22(21)23(33)28-24)34-14-18-5-9-30(10-6-18)16(2)32/h11-12,17-18H,3-10,13-14H2,1-2H3,(H2,26,27,28,33).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one?
7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one has a molecular weight of 473.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)methoxy]-2-[(1-acetylpiperidin-4-yl)methylamino]-5-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 176912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).