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

C18H22N4O2 — CID 171689322

IUPAC1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COCc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-13-19-20-17-9-15-7-8-16(10-21(13)17)22(15)18(23)12-24-11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyICBOQIWVEARBHK-JKSUJKDBSA-N
MW326.40 g/mol
LogP1.72
Rot. Bonds4

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

1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone (PubChem CID 171689322) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
PubChem CID171689322
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COCc1ccccc1
InChIInChI=1S/C18H22N4O2/c1-13-19-20-17-9-15-7-8-16(10-21(13)17)22(15)18(23)12-24-11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1
InChIKeyICBOQIWVEARBHK-JKSUJKDBSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336143
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
CID 50976391
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
(2S,4R)-4-fluoro-1-(2-phenylmethoxyacetyl)pyrrolidine-2-carboxamide
CID 120965400
(1R,9S)-N,4-diphenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene-12-carboxamide
CID 163336149
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017591
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336169
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone?
The IUPAC name of 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) is 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone is Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COCc1ccccc1.
What is the InChIKey of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone?
The InChIKey is ICBOQIWVEARBHK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-19-20-17-9-15-7-8-16(10-21(13)17)22(15)18(23)12-24-11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone?
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone has a molecular weight of 326.40 g/mol, XLogP of 1.72, 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-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 171689322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).