(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C12H16N2O2 — CID 101094755

IUPAC(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C12H16N2O2/c1-16-11-3-2-10-9-4-8(5-13-6-9)7-14(10)12(11)15/h2-3,8-9,13H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyCIZHBCKKDWBNPK-DTWKUNHWSA-N
MW220.27 g/mol
LogP0.56
Rot. Bonds1

About (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 101094755) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID101094755
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C12H16N2O2/c1-16-11-3-2-10-9-4-8(5-13-6-9)7-14(10)12(11)15/h2-3,8-9,13H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyCIZHBCKKDWBNPK-DTWKUNHWSA-N
XLogP0.56
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 68572913
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709332
(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897223
3,3-dimethyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]butanamide
CID 11884467
5-(7-azabicyclo[2.2.1]heptan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91500238
4-tert-butyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
CID 11884471
(1R,9S)-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896304
5-acetyl-4-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 68572453
(1R,9S)-5-[[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172911349

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 101094755) is (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is CIZHBCKKDWBNPK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-11-3-2-10-9-4-8(5-13-6-9)7-14(10)12(11)15/h2-3,8-9,13H,4-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 220.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 101094755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).