3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide

C23H25FN4O3 — CID 25196629

IUPAC3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25FN4O3/c24-18-6-4-5-16(13-18)15-28-22(30)19-8-7-17(14-20(19)26-23(28)31)21(29)25-9-12-27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,25,29)(H,26,31)
InChIKeyYKQRXGQZAGVEJY-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.09
Rot. Bonds6

About 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide

3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide (PubChem CID 25196629) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide
PubChem CID25196629
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide
SMILESO=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C23H25FN4O3/c24-18-6-4-5-16(13-18)15-28-22(30)19-8-7-17(14-20(19)26-23(28)31)21(29)25-9-12-27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,25,29)(H,26,31)
InChIKeyYKQRXGQZAGVEJY-UHFFFAOYSA-N
XLogP2.09
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide (CID 25196629) is 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide is O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide?
The InChIKey is YKQRXGQZAGVEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-18-6-4-5-16(13-18)15-28-22(30)19-8-7-17(14-20(19)26-23(28)31)21(29)25-9-12-27-10-2-1-3-11-27/h4-8,13-14H,1-3,9-12,15H2,(H,25,29)(H,26,31).
What are the key properties of 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide?
3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-2,4-dioxo-N-(2-piperidin-1-ylethyl)-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25196629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).