1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone

C23H25F2N3O2 — CID 160960640

IUPAC1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCC(CCC(F)F)CC4)nc3c2)o1
InChIInChI=1S/C23H25F2N3O2/c1-14-26-13-21(30-14)17-7-8-18-12-27-23(28-19(18)10-17)11-20(29)16-5-2-15(3-6-16)4-9-22(24)25/h7-8,10,12-13,15-16,22H,2-6,9,11H2,1H3
InChIKeySWYTTXKWSOVDFL-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.56
Rot. Bonds7

About 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone

1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone (PubChem CID 160960640) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone
PubChem CID160960640
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCC(CCC(F)F)CC4)nc3c2)o1
InChIInChI=1S/C23H25F2N3O2/c1-14-26-13-21(30-14)17-7-8-18-12-27-23(28-19(18)10-17)11-20(29)16-5-2-15(3-6-16)4-9-22(24)25/h7-8,10,12-13,15-16,22H,2-6,9,11H2,1H3
InChIKeySWYTTXKWSOVDFL-UHFFFAOYSA-N
XLogP5.56
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone?
The IUPAC name of 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone (CID 160960640) is 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)C4CCC(CCC(F)F)CC4)nc3c2)o1.
What is the InChIKey of 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone?
The InChIKey is SWYTTXKWSOVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-14-26-13-21(30-14)17-7-8-18-12-27-23(28-19(18)10-17)11-20(29)16-5-2-15(3-6-16)4-9-22(24)25/h7-8,10,12-13,15-16,22H,2-6,9,11H2,1H3.
What are the key properties of 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone?
1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone has a molecular weight of 413.47 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropropyl)cyclohexyl]-2-[7-(2-methyl-1,3-oxazol-5-yl)quinazolin-2-yl]ethanone is sourced from PubChem (CID 160960640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).