4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane

C15H17F2N3O — CID 154836416

IUPAC4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc(C(F)F)nc3ccccc23)CCCO1
InChIInChI=1S/C15H17F2N3O/c1-10-9-20(7-4-8-21-10)15-11-5-2-3-6-12(11)18-14(19-15)13(16)17/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyBGJNFEQOPJGKRH-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.18
Rot. Bonds2

About 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane

4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane (PubChem CID 154836416) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane
PubChem CID154836416
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc(C(F)F)nc3ccccc23)CCCO1
InChIInChI=1S/C15H17F2N3O/c1-10-9-20(7-4-8-21-10)15-11-5-2-3-6-12(11)18-14(19-15)13(16)17/h2-3,5-6,10,13H,4,7-9H2,1H3
InChIKeyBGJNFEQOPJGKRH-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane (CID 154836416) is 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane is CC1CN(c2nc(C(F)F)nc3ccccc23)CCCO1.
What is the InChIKey of 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane?
The InChIKey is BGJNFEQOPJGKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c1-10-9-20(7-4-8-21-10)15-11-5-2-3-6-12(11)18-14(19-15)13(16)17/h2-3,5-6,10,13H,4,7-9H2,1H3.
What are the key properties of 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane?
4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane has a molecular weight of 293.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)quinazolin-4-yl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 154836416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).