2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

C24H23N3O2 — CID 110196710

IUPAC2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1cccc(OCC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C24H23N3O2/c1-16-6-5-9-19(12-16)29-15-23(28)27-18-10-11-22(27)20-14-25-24(26-21(20)13-18)17-7-3-2-4-8-17/h2-9,12,14,18,22H,10-11,13,15H2,1H3/t18-,22+/m0/s1
InChIKeyAQPWPCQTBPJOGA-PGRDOPGGSA-N
MW385.47 g/mol
LogP4.12
Rot. Bonds4

About 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone

2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (PubChem CID 110196710) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
PubChem CID110196710
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
SMILESCc1cccc(OCC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C24H23N3O2/c1-16-6-5-9-19(12-16)29-15-23(28)27-18-10-11-22(27)20-14-25-24(26-21(20)13-18)17-7-3-2-4-8-17/h2-9,12,14,18,22H,10-11,13,15H2,1H3/t18-,22+/m0/s1
InChIKeyAQPWPCQTBPJOGA-PGRDOPGGSA-N
XLogP4.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone with MolForge

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Related Compounds

(1R,9S)-N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196704
N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610004
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610145
(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732
(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196722
1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 156609983
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
CID 156610068
N-cyclohexyl-2-(3-methylphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8836434
2-(4-methylphenoxy)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 53206144
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone (CID 110196710) is 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is Cc1cccc(OCC(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccccc4)nc2C3)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
The InChIKey is AQPWPCQTBPJOGA-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-16-6-5-9-19(12-16)29-15-23(28)27-18-10-11-22(27)20-14-25-24(26-21(20)13-18)17-7-3-2-4-8-17/h2-9,12,14,18,22H,10-11,13,15H2,1H3/t18-,22+/m0/s1.
What are the key properties of 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone?
2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone has a molecular weight of 385.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone is sourced from PubChem (CID 110196710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).