10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol

C16H11F2N3O — CID 91332714

IUPAC10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol
SMILESOc1[nH]cc2c1ncc1c2ccn1Cc1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-10-2-1-9(13(18)5-10)8-21-4-3-11-12-6-20-16(22)15(12)19-7-14(11)21/h1-7,20,22H,8H2
InChIKeyOPFOOJHMCIJPTE-UHFFFAOYSA-N
MW299.28 g/mol
LogP3.55
Rot. Bonds2

About 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol

10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol (PubChem CID 91332714) has the molecular formula C16H11F2N3O and a molecular weight of 299.28 g/mol. Its IUPAC name is 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol.

Molecular Properties

Compound Name10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol
PubChem CID91332714
Molecular FormulaC16H11F2N3O
Molecular Weight299.28 g/mol
Exact Mass299.09
IUPAC Name10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol
SMILESOc1[nH]cc2c1ncc1c2ccn1Cc1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-10-2-1-9(13(18)5-10)8-21-4-3-11-12-6-20-16(22)15(12)19-7-14(11)21/h1-7,20,22H,8H2
InChIKeyOPFOOJHMCIJPTE-UHFFFAOYSA-N
XLogP3.55
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol?
The IUPAC name of 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol (CID 91332714) is 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol.
What is the SMILES notation for 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol?
The canonical SMILES for 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol is Oc1[nH]cc2c1ncc1c2ccn1Cc1ccc(F)cc1F.
What is the InChIKey of 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol?
The InChIKey is OPFOOJHMCIJPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O/c17-10-2-1-9(13(18)5-10)8-21-4-3-11-12-6-20-16(22)15(12)19-7-14(11)21/h1-7,20,22H,8H2.
What are the key properties of 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol?
10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol has a molecular weight of 299.28 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2,4-difluorophenyl)methyl]-4,7,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7,11-pentaen-5-ol is sourced from PubChem (CID 91332714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).