7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one

C18H21FN6O — CID 146078879

IUPAC7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCn1cnnc1CN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1
InChIInChI=1S/C18H21FN6O/c1-23-12-21-22-17(23)10-24-6-4-13(5-7-24)9-25-11-20-16-8-14(19)2-3-15(16)18(25)26/h2-3,8,11-13H,4-7,9-10H2,1H3
InChIKeySXRJHYGQJZUYSA-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.58
Rot. Bonds4

About 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one

7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one (PubChem CID 146078879) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one
PubChem CID146078879
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one
SMILESCn1cnnc1CN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1
InChIInChI=1S/C18H21FN6O/c1-23-12-21-22-17(23)10-24-6-4-13(5-7-24)9-25-11-20-16-8-14(19)2-3-15(16)18(25)26/h2-3,8,11-13H,4-7,9-10H2,1H3
InChIKeySXRJHYGQJZUYSA-UHFFFAOYSA-N
XLogP1.58
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one (CID 146078879) is 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one is Cn1cnnc1CN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1.
What is the InChIKey of 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one?
The InChIKey is SXRJHYGQJZUYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-23-12-21-22-17(23)10-24-6-4-13(5-7-24)9-25-11-20-16-8-14(19)2-3-15(16)18(25)26/h2-3,8,11-13H,4-7,9-10H2,1H3.
What are the key properties of 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one?
7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one has a molecular weight of 356.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 146078879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).