3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one

C24H26FN3O3 — CID 123725788

IUPAC3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
SMILESO=C(Cc1ccc(CO)cn1)C(CC1CCCCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C24H26FN3O3/c25-18-7-9-21-20(11-18)24(31)28(15-27-21)22(10-16-4-2-1-3-5-16)23(30)12-19-8-6-17(14-29)13-26-19/h6-9,11,13,15-16,22,29H,1-5,10,12,14H2
InChIKeyHMMHMEBWZLPZQG-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.75
Rot. Bonds7

About 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one

3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one (PubChem CID 123725788) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
PubChem CID123725788
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one
SMILESO=C(Cc1ccc(CO)cn1)C(CC1CCCCC1)n1cnc2ccc(F)cc2c1=O
InChIInChI=1S/C24H26FN3O3/c25-18-7-9-21-20(11-18)24(31)28(15-27-21)22(10-16-4-2-1-3-5-16)23(30)12-19-8-6-17(14-29)13-26-19/h6-9,11,13,15-16,22,29H,1-5,10,12,14H2
InChIKeyHMMHMEBWZLPZQG-UHFFFAOYSA-N
XLogP3.75
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one (CID 123725788) is 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one is O=C(Cc1ccc(CO)cn1)C(CC1CCCCC1)n1cnc2ccc(F)cc2c1=O.
What is the InChIKey of 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
The InChIKey is HMMHMEBWZLPZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-18-7-9-21-20(11-18)24(31)28(15-27-21)22(10-16-4-2-1-3-5-16)23(30)12-19-8-6-17(14-29)13-26-19/h6-9,11,13,15-16,22,29H,1-5,10,12,14H2.
What are the key properties of 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one?
3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one has a molecular weight of 423.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-4-[5-(hydroxymethyl)-2-pyridinyl]-3-oxobutan-2-yl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 123725788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).