3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one

C23H28FN3O2 — CID 10430923

IUPAC3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)n1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C23H28FN3O2/c1-16-25-21-5-3-2-4-20(21)23(29)27(16)15-14-26-12-10-18(11-13-26)22(28)17-6-8-19(24)9-7-17/h6-9,18H,2-5,10-15H2,1H3
InChIKeyVAIPJWQNISLRBQ-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.16
Rot. Bonds5

About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one

3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 10430923) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID10430923
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1nc2c(c(=O)n1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2
InChIInChI=1S/C23H28FN3O2/c1-16-25-21-5-3-2-4-20(21)23(29)27(16)15-14-26-12-10-18(11-13-26)22(28)17-6-8-19(24)9-7-17/h6-9,18H,2-5,10-15H2,1H3
InChIKeyVAIPJWQNISLRBQ-UHFFFAOYSA-N
XLogP3.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one (CID 10430923) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one is Cc1nc2c(c(=O)n1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCCC2.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is VAIPJWQNISLRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-16-25-21-5-3-2-4-20(21)23(29)27(16)15-14-26-12-10-18(11-13-26)22(28)17-6-8-19(24)9-7-17/h6-9,18H,2-5,10-15H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 397.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methyl-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 10430923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).