5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one

C25H28FN5O3 — CID 118058936

IUPAC5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CCOCC3)c3ccncc32)nc(=O)c2c(F)cccc21
InChIInChI=1S/C25H28FN5O3/c1-16(2)7-11-29-20-5-3-4-18(26)23(20)24(32)28-22(29)15-30-21-14-27-10-6-19(21)31(25(30)33)17-8-12-34-13-9-17/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
InChIKeyCCHHDJNZFOXALM-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.49
Rot. Bonds6

About 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one

5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one (PubChem CID 118058936) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one
PubChem CID118058936
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CCOCC3)c3ccncc32)nc(=O)c2c(F)cccc21
InChIInChI=1S/C25H28FN5O3/c1-16(2)7-11-29-20-5-3-4-18(26)23(20)24(32)28-22(29)15-30-21-14-27-10-6-19(21)31(25(30)33)17-8-12-34-13-9-17/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
InChIKeyCCHHDJNZFOXALM-UHFFFAOYSA-N
XLogP3.49
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one (CID 118058936) is 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one is CC(C)CCn1c(Cn2c(=O)n(C3CCOCC3)c3ccncc32)nc(=O)c2c(F)cccc21.
What is the InChIKey of 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one?
The InChIKey is CCHHDJNZFOXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16(2)7-11-29-20-5-3-4-18(26)23(20)24(32)28-22(29)15-30-21-14-27-10-6-19(21)31(25(30)33)17-8-12-34-13-9-17/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3.
What are the key properties of 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one?
5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one has a molecular weight of 465.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(3-methylbutyl)-2-[[1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 118058936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).