1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone

C18H22N4O2 — CID 163337565

IUPAC1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-2-16-19-20-17-10-13-8-9-14(11-21(16)17)22(13)18(23)12-24-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyWVQIFVBARDZNPH-UONOGXRCSA-N
MW326.40 g/mol
LogP1.84
Rot. Bonds4

About 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone

1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone (PubChem CID 163337565) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
PubChem CID163337565
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-2-16-19-20-17-10-13-8-9-14(11-21(16)17)22(13)18(23)12-24-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyWVQIFVBARDZNPH-UONOGXRCSA-N
XLogP1.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337397
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
CID 171689322
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
3-(2-methoxyphenyl)-1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]propan-1-one
CID 163336351
2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
CID 163337594
2-phenoxy-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121186339
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171
(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337399
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone
CID 163336378
(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide
CID 163336149

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone (CID 163337565) is 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone is CCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1.
What is the InChIKey of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The InChIKey is WVQIFVBARDZNPH-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-16-19-20-17-10-13-8-9-14(11-21(16)17)22(13)18(23)12-24-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone has a molecular weight of 326.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone is sourced from PubChem (CID 163337565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).