(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H17F2N3 — CID 98071048

IUPAC(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H17F2N3/c1-10-20-8-14-16(21-10)7-13-3-5-17(14)22(13)9-11-6-12(18)2-4-15(11)19/h2,4,6,8,13,17H,3,5,7,9H2,1H3/t13-,17-/m1/s1
InChIKeyRAHLAZRGCVNELR-CXAGYDPISA-N
MW301.34 g/mol
LogP3.33
Rot. Bonds2

About (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98071048) has the molecular formula C17H17F2N3 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98071048
Molecular FormulaC17H17F2N3
Molecular Weight301.34 g/mol
Exact Mass301.14
IUPAC Name(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1cc(F)ccc1F
InChIInChI=1S/C17H17F2N3/c1-10-20-8-14-16(21-10)7-13-3-5-17(14)22(13)9-11-6-12(18)2-4-15(11)19/h2,4,6,8,13,17H,3,5,7,9H2,1H3/t13-,17-/m1/s1
InChIKeyRAHLAZRGCVNELR-CXAGYDPISA-N
XLogP3.33
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-[5-(4-Fluoro-phenyl)-3-(2,2,6,6-tetramethyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 10475737
4-[5-(4-Fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 22464113
(R)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)-2-(pyrimidin-5-yl)quinoline
CID 11723422
1-methyl-4-[2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]pyrimidin-4-yl]-1,4-diazepane
CID 138501432
CXCR4 antagonist 6
CID 138501464
CXCR4 antagonist 5
CID 138501621
2-Benzyl-4-methylpyrimidine
CID 915660
4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-methylpyrimidine
CID 1474545
Pyrido[4,3-D]pyrimidin-4-amine, 5,6,7,8-tetrahydro-6-(phenylmethyl)-
CID 258147
5-(2-Fluorobenzyl)-2-(2-pyridinyl)-4,6-pyrimidinediamine
CID 3734343
4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 9928438

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 98071048) is (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ncc2c(n1)C[C@H]1CC[C@H]2N1Cc1cc(F)ccc1F.
What is the InChIKey of (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is RAHLAZRGCVNELR-CXAGYDPISA-N. The full InChI is InChI=1S/C17H17F2N3/c1-10-20-8-14-16(21-10)7-13-3-5-17(14)22(13)9-11-6-12(18)2-4-15(11)19/h2,4,6,8,13,17H,3,5,7,9H2,1H3/t13-,17-/m1/s1.
What are the key properties of (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 301.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[(2,5-difluorophenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98071048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).