3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one

C22H18F3N3O4 — CID 70974646

IUPAC3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one
SMILESCC1Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1Cc1nnc(C2CC2)o1
InChIInChI=1S/C22H18F3N3O4/c1-12-28(11-19-26-27-20(31-19)14-2-3-14)21(29)17-10-15(6-9-18(17)30-12)13-4-7-16(8-5-13)32-22(23,24)25/h4-10,12,14H,2-3,11H2,1H3
InChIKeyDQSZBYOLMAJARQ-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.89
Rot. Bonds5

About 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one

3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one (PubChem CID 70974646) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one
PubChem CID70974646
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one
SMILESCC1Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1Cc1nnc(C2CC2)o1
InChIInChI=1S/C22H18F3N3O4/c1-12-28(11-19-26-27-20(31-19)14-2-3-14)21(29)17-10-15(6-9-18(17)30-12)13-4-7-16(8-5-13)32-22(23,24)25/h4-10,12,14H,2-3,11H2,1H3
InChIKeyDQSZBYOLMAJARQ-UHFFFAOYSA-N
XLogP4.89
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one (CID 70974646) is 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one is CC1Oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1Cc1nnc(C2CC2)o1.
What is the InChIKey of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one?
The InChIKey is DQSZBYOLMAJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-12-28(11-19-26-27-20(31-19)14-2-3-14)21(29)17-10-15(6-9-18(17)30-12)13-4-7-16(8-5-13)32-22(23,24)25/h4-10,12,14H,2-3,11H2,1H3.
What are the key properties of 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one?
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 445.40 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-methyl-6-[4-(trifluoromethoxy)phenyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 70974646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).