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

C19H22N2O — CID 904918

IUPAC3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one
SMILESCc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22N2O/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/h4-8,14,18H,9-11H2,1-3H3/t14-,18-/m1/s1
InChIKeyWTJVTHPFXIYQHY-RDTXWAMCSA-N
MW294.40 g/mol
LogP3.76
Rot. Bonds3

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

3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one (PubChem CID 904918) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one
PubChem CID904918
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one
SMILESCc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H22N2O/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/h4-8,14,18H,9-11H2,1-3H3/t14-,18-/m1/s1
InChIKeyWTJVTHPFXIYQHY-RDTXWAMCSA-N
XLogP3.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one (CID 904918) is 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one is Cc1nn(C(=O)CCc2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one?
The InChIKey is WTJVTHPFXIYQHY-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H22N2O/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/h4-8,14,18H,9-11H2,1-3H3/t14-,18-/m1/s1.
What are the key properties of 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one?
3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one is sourced from PubChem (CID 904918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).