4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one

C16H21NO — CID 164674395

IUPAC4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one
SMILESCC1C=C2N3CCCC4=CCC(C1)C42CCC3=O
InChIInChI=1S/C16H21NO/c1-11-9-13-5-4-12-3-2-8-17-14(10-11)16(12,13)7-6-15(17)18/h4,10-11,13H,2-3,5-9H2,1H3
InChIKeyCJXJTFZIZQCWBZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.26
Rot. Bonds

About 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one

4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one (PubChem CID 164674395) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one.

Molecular Properties

Compound Name4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one
PubChem CID164674395
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one
SMILESCC1C=C2N3CCCC4=CCC(C1)C42CCC3=O
InChIInChI=1S/C16H21NO/c1-11-9-13-5-4-12-3-2-8-17-14(10-11)16(12,13)7-6-15(17)18/h4,10-11,13H,2-3,5-9H2,1H3
InChIKeyCJXJTFZIZQCWBZ-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one with MolForge

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Related Compounds

10-Bromo-6-methyl-4-prop-2-enyl-1,2,6,7,7a,8-hexahydrocyclopenta[e]quinolin-3-one
CID 164674394
(9S)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-ene-8,14-dione
CID 164674396
(6aR,10bS)-4,7,8,10b-tetramethyl-2,6,6a,7,8,9-hexahydro-1H-benzo[f]quinolin-3-one
CID 53981962
(6aS,10bR)-4,7,8,10b-tetramethyl-2,6,6a,7,8,9-hexahydro-1H-benzo[f]quinolin-3-one
CID 53981963
1-Ethyl-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
CID 123616468
1,6,10a,12a-Tetramethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one;ethane
CID 144401545
1-Ethyl-8-azatricyclo[6.3.1.04,12]dodec-4(12)-en-7-one
CID 9990539
4-Methyl-1-propan-2-yl-3,4,4a,5,6,7-hexahydroquinolin-2-one
CID 10081766
4-Methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one
CID 10331107
3-Methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one
CID 10466091
1-[2-(Cyclohexen-1-yl)ethyl]-3,3-dimethyl-4,5,6,7-tetrahydroindol-2-one
CID 15467778
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one?
The IUPAC name of 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one (CID 164674395) is 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one.
What is the SMILES notation for 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one?
The canonical SMILES for 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one is CC1C=C2N3CCCC4=CCC(C1)C42CCC3=O.
What is the InChIKey of 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one?
The InChIKey is CJXJTFZIZQCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-9-13-5-4-12-3-2-8-17-14(10-11)16(12,13)7-6-15(17)18/h4,10-11,13H,2-3,5-9H2,1H3.
What are the key properties of 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one?
4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one has a molecular weight of 243.35 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,8-dien-14-one is sourced from PubChem (CID 164674395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).