(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H24N2O — CID 98117905

IUPAC(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN([C@@H]2C[C@@H]3CC[C@@H]2C3)C1
InChIInChI=1S/C18H24N2O/c21-18-3-1-2-16-15-7-13(10-20(16)18)9-19(11-15)17-8-12-4-5-14(17)6-12/h1-3,12-15,17H,4-11H2/t12-,13-,14-,15+,17-/m1/s1
InChIKeyXMQGTDJNLJLUHQ-WVCIDPQESA-N
MW284.40 g/mol
LogP2.46
Rot. Bonds1

About (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98117905) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98117905
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN([C@@H]2C[C@@H]3CC[C@@H]2C3)C1
InChIInChI=1S/C18H24N2O/c21-18-3-1-2-16-15-7-13(10-20(16)18)9-19(11-15)17-8-12-4-5-14(17)6-12/h1-3,12-15,17H,4-11H2/t12-,13-,14-,15+,17-/m1/s1
InChIKeyXMQGTDJNLJLUHQ-WVCIDPQESA-N
XLogP2.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
CID 5351589
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1S,2S,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 99727612
(1S,2R,3S,4S)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124748428
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98117905) is (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN([C@@H]2C[C@@H]3CC[C@@H]2C3)C1.
What is the InChIKey of (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is XMQGTDJNLJLUHQ-WVCIDPQESA-N. The full InChI is InChI=1S/C18H24N2O/c21-18-3-1-2-16-15-7-13(10-20(16)18)9-19(11-15)17-8-12-4-5-14(17)6-12/h1-3,12-15,17H,4-11H2/t12-,13-,14-,15+,17-/m1/s1.
What are the key properties of (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 284.40 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98117905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).