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

C16H15F2N3O2 — CID 67369438

IUPAC3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2CC2(c3ccc(OC(F)F)cc3)NCCN12
InChIInChI=1S/C16H15F2N3O2/c17-15(18)23-12-5-3-11(4-6-12)16-10-20-8-1-2-13(20)14(22)21(16)9-7-19-16/h1-6,8,15,19H,7,9-10H2
InChIKeyNHBCMGVWCSCOCV-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.00
Rot. Bonds3

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

3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (PubChem CID 67369438) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
PubChem CID67369438
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
SMILESO=C1c2cccn2CC2(c3ccc(OC(F)F)cc3)NCCN12
InChIInChI=1S/C16H15F2N3O2/c17-15(18)23-12-5-3-11(4-6-12)16-10-20-8-1-2-13(20)14(22)21(16)9-7-19-16/h1-6,8,15,19H,7,9-10H2
InChIKeyNHBCMGVWCSCOCV-UHFFFAOYSA-N
XLogP2.00
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one (CID 67369438) is 3-[4-(difluoromethoxy)phenyl]-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]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is O=C1c2cccn2CC2(c3ccc(OC(F)F)cc3)NCCN12.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
The InChIKey is NHBCMGVWCSCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c17-15(18)23-12-5-3-11(4-6-12)16-10-20-8-1-2-13(20)14(22)21(16)9-7-19-16/h1-6,8,15,19H,7,9-10H2.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one?
3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one has a molecular weight of 319.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one is sourced from PubChem (CID 67369438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).