(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

C17H23F2N3O — CID 69359502

IUPAC(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc(COCC4CC4)c(C(F)F)nc3N21
InChIInChI=1S/C17H23F2N3O/c1-10-6-20-7-14-5-12-4-13(9-23-8-11-2-3-11)15(16(18)19)21-17(12)22(10)14/h4,10-11,14,16,20H,2-3,5-9H2,1H3/t10-,14-/m1/s1
InChIKeyAQDGFPXOURYYHN-QMTHXVAHSA-N
MW323.39 g/mol
LogP2.67
Rot. Bonds5

About (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene

(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (PubChem CID 69359502) has the molecular formula C17H23F2N3O and a molecular weight of 323.39 g/mol. Its IUPAC name is (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
PubChem CID69359502
Molecular FormulaC17H23F2N3O
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene
SMILESC[C@@H]1CNC[C@H]2Cc3cc(COCC4CC4)c(C(F)F)nc3N21
InChIInChI=1S/C17H23F2N3O/c1-10-6-20-7-14-5-12-4-13(9-23-8-11-2-3-11)15(16(18)19)21-17(12)22(10)14/h4,10-11,14,16,20H,2-3,5-9H2,1H3/t10-,14-/m1/s1
InChIKeyAQDGFPXOURYYHN-QMTHXVAHSA-N
XLogP2.67
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The IUPAC name of (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene (CID 69359502) is (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene.
What is the SMILES notation for (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The canonical SMILES for (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is C[C@@H]1CNC[C@H]2Cc3cc(COCC4CC4)c(C(F)F)nc3N21.
What is the InChIKey of (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
The InChIKey is AQDGFPXOURYYHN-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H23F2N3O/c1-10-6-20-7-14-5-12-4-13(9-23-8-11-2-3-11)15(16(18)19)21-17(12)22(10)14/h4,10-11,14,16,20H,2-3,5-9H2,1H3/t10-,14-/m1/s1.
What are the key properties of (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene?
(9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene has a molecular weight of 323.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-5-(cyclopropylmethoxymethyl)-4-(difluoromethyl)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 69359502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).