1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone

C18H19N3O2 — CID 110196639

IUPAC1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12-19-10-15-16(20-12)9-13-7-8-17(15)21(13)18(22)11-23-14-5-3-2-4-6-14/h2-6,10,13,17H,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyPGTCJHUKOZMIHM-SUMWQHHRSA-N
MW309.37 g/mol
LogP2.45
Rot. Bonds3

About 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone

1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone (PubChem CID 110196639) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone
PubChem CID110196639
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccccc1
InChIInChI=1S/C18H19N3O2/c1-12-19-10-15-16(20-12)9-13-7-8-17(15)21(13)18(22)11-23-14-5-3-2-4-6-14/h2-6,10,13,17H,7-9,11H2,1H3/t13-,17+/m0/s1
InChIKeyPGTCJHUKOZMIHM-SUMWQHHRSA-N
XLogP2.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone (CID 110196639) is 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone is Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)COc1ccccc1.
What is the InChIKey of 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone?
The InChIKey is PGTCJHUKOZMIHM-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12-19-10-15-16(20-12)9-13-7-8-17(15)21(13)18(22)11-23-14-5-3-2-4-6-14/h2-6,10,13,17H,7-9,11H2,1H3/t13-,17+/m0/s1.
What are the key properties of 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone?
1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone has a molecular weight of 309.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-phenoxyethanone is sourced from PubChem (CID 110196639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).