6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C25H25F2N3O4 — CID 136607501

IUPAC6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4ccc(F)cc4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C25H25F2N3O4/c1-34-21-8-5-16(13-19(21)27)24(32)15-9-11-30(12-10-15)23(31)4-2-3-22-28-20-7-6-17(26)14-18(20)25(33)29-22/h5-8,13-15H,2-4,9-12H2,1H3,(H,28,29,33)
InChIKeyMSCKNXGVDWDZNY-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.65
Rot. Bonds7

About 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 136607501) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID136607501
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4ccc(F)cc4c(=O)[nH]3)CC2)cc1F
InChIInChI=1S/C25H25F2N3O4/c1-34-21-8-5-16(13-19(21)27)24(32)15-9-11-30(12-10-15)23(31)4-2-3-22-28-20-7-6-17(26)14-18(20)25(33)29-22/h5-8,13-15H,2-4,9-12H2,1H3,(H,28,29,33)
InChIKeyMSCKNXGVDWDZNY-UHFFFAOYSA-N
XLogP3.65
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 136607501) is 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is COc1ccc(C(=O)C2CCN(C(=O)CCCc3nc4ccc(F)cc4c(=O)[nH]3)CC2)cc1F.
What is the InChIKey of 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is MSCKNXGVDWDZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-34-21-8-5-16(13-19(21)27)24(32)15-9-11-30(12-10-15)23(31)4-2-3-22-28-20-7-6-17(26)14-18(20)25(33)29-22/h5-8,13-15H,2-4,9-12H2,1H3,(H,28,29,33).
What are the key properties of 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 469.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136607501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).