3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

C21H18F2N4O4 — CID 58406376

IUPAC3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N4O4/c1-13-16(11-30-24-13)18(28)26-9-10-27-19(29)17-3-2-8-25(17)12-21(26,27)14-4-6-15(7-5-14)31-20(22)23/h2-8,11,20H,9-10,12H2,1H3
InChIKeyITZQSXMXVLLHPX-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.85
Rot. Bonds4

About 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one

3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 58406376) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID58406376
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESCc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H18F2N4O4/c1-13-16(11-30-24-13)18(28)26-9-10-27-19(29)17-3-2-8-25(17)12-21(26,27)14-4-6-15(7-5-14)31-20(22)23/h2-8,11,20H,9-10,12H2,1H3
InChIKeyITZQSXMXVLLHPX-UHFFFAOYSA-N
XLogP2.85
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 58406376) is 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is Cc1nocc1C(=O)N1CCN2C(=O)c3cccn3CC12c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is ITZQSXMXVLLHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-13-16(11-30-24-13)18(28)26-9-10-27-19(29)17-3-2-8-25(17)12-21(26,27)14-4-6-15(7-5-14)31-20(22)23/h2-8,11,20H,9-10,12H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 428.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 58406376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).