3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one

C19H20N2O — CID 2856161

IUPAC3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
SMILESCc1nn(C(=O)C=Cc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C19H20N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3
InChIKeyGRTNSMJZOUBADB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds2

About 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one

3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one (PubChem CID 2856161) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
PubChem CID2856161
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
SMILESCc1nn(C(=O)C=Cc2ccccc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C19H20N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3
InChIKeyGRTNSMJZOUBADB-UHFFFAOYSA-N
XLogP3.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 927987
3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 163084510
[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 98135741
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 928587
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 125370734
10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one
CID 124536223
N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
CID 928887
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
CID 1350008
5-methyl-2-(3-phenylprop-2-enoyl)-4H-pyrazol-3-one
CID 131871012
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854
4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-1-enyl]benzoic acid
CID 67415507

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one (CID 2856161) is 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one is Cc1nn(C(=O)C=Cc2ccccc2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one?
The InChIKey is GRTNSMJZOUBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-12-17-15(11-14-18(17)19(14,2)3)21(20-12)16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3.
What are the key properties of 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one?
3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one is sourced from PubChem (CID 2856161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).