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

C17H18N2O — CID 927987

IUPACphenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H18N2O/c1-10-14-13(9-12-15(14)17(12,2)3)19(18-10)16(20)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyPFTFUPLYGXJWEO-IUODEOHRSA-N
MW266.34 g/mol
LogP3.18
Rot. Bonds1

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

phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 927987) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.

Molecular Properties

Compound Namephenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID927987
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Namephenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H18N2O/c1-10-14-13(9-12-15(14)17(12,2)3)19(18-10)16(20)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyPFTFUPLYGXJWEO-IUODEOHRSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The IUPAC name of 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) is phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.
What is the SMILES notation for phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The canonical SMILES for phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is Cc1nn(C(=O)c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The InChIKey is PFTFUPLYGXJWEO-IUODEOHRSA-N. The full InChI is InChI=1S/C17H18N2O/c1-10-14-13(9-12-15(14)17(12,2)3)19(18-10)16(20)11-7-5-4-6-8-11/h4-8,12,15H,9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone has a molecular weight of 266.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is sourced from PubChem (CID 927987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).