(E)-3-phenyl-1-[(2R,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

C19H20N2O — CID 11869936

IUPAC(E)-3-phenyl-1-[(2R,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
SMILESCc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@H](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/b10-9+/t14-,18-/m0/s1
InChIKeyGRTNSMJZOUBADB-NNSKXNQWSA-N
MW292.38 g/mol
LogP3.84
Rot. Bonds2

About (E)-3-phenyl-1-[(2R,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

(E)-3-phenyl-1-[(2R,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 (PubChem CID 11869936) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(2R,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.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(2R,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
PubChem CID11869936
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(E)-3-phenyl-1-[(2R,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
SMILESCc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@H](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/b10-9+/t14-,18-/m0/s1
InChIKeyGRTNSMJZOUBADB-NNSKXNQWSA-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'}

Analyze (E)-3-phenyl-1-[(2R,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(2R,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?
The IUPAC name of (E)-3-phenyl-1-[(2R,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 11869936) is (E)-3-phenyl-1-[(2R,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.
What is the SMILES notation for (E)-3-phenyl-1-[(2R,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?
The canonical SMILES for (E)-3-phenyl-1-[(2R,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 is Cc1nn(C(=O)/C=C/c2ccccc2)c2c1[C@@H]1[C@H](C2)C1(C)C.
What is the InChIKey of (E)-3-phenyl-1-[(2R,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?
The InChIKey is GRTNSMJZOUBADB-NNSKXNQWSA-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/b10-9+/t14-,18-/m0/s1.
What are the key properties of (E)-3-phenyl-1-[(2R,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?
(E)-3-phenyl-1-[(2R,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 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 (E)-3-phenyl-1-[(2R,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 is sourced from PubChem (CID 11869936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).