(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C17H17F2N3 — CID 121350669

IUPAC(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc2c(nc1-c1cccc(C(F)F)c1)N[C@H]1CCN2C1
InChIInChI=1S/C17H17F2N3/c1-10-7-14-17(20-13-5-6-22(14)9-13)21-15(10)11-3-2-4-12(8-11)16(18)19/h2-4,7-8,13,16H,5-6,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyWYKOGXZQZVUWMR-ZDUSSCGKSA-N
MW301.34 g/mol
LogP4.00
Rot. Bonds2

About (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 121350669) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID121350669
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc2c(nc1-c1cccc(C(F)F)c1)N[C@H]1CCN2C1
InChIInChI=1S/C17H17F2N3/c1-10-7-14-17(20-13-5-6-22(14)9-13)21-15(10)11-3-2-4-12(8-11)16(18)19/h2-4,7-8,13,16H,5-6,9H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyWYKOGXZQZVUWMR-ZDUSSCGKSA-N
XLogP4.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 121350669) is (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1cc2c(nc1-c1cccc(C(F)F)c1)N[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is WYKOGXZQZVUWMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17F2N3/c1-10-7-14-17(20-13-5-6-22(14)9-13)21-15(10)11-3-2-4-12(8-11)16(18)19/h2-4,7-8,13,16H,5-6,9H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 301.34 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[3-(difluoromethyl)phenyl]-4-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 121350669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).