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

C17H17FN2O — CID 932182

IUPAC(3-fluorophenyl)-[(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)c2cccc(F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyVPLMVAUUZRHSRT-IUODEOHRSA-N
MW284.33 g/mol
LogP3.31
Rot. Bonds1

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

(3-fluorophenyl)-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 932182) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (3-fluorophenyl)-[(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 Name(3-fluorophenyl)-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID932182
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(3-fluorophenyl)-[(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)c2cccc(F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyVPLMVAUUZRHSRT-IUODEOHRSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(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 (3-fluorophenyl)-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (CID 932182) is (3-fluorophenyl)-[(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 (3-fluorophenyl)-[(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 (3-fluorophenyl)-[(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)c2cccc(F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (3-fluorophenyl)-[(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 VPLMVAUUZRHSRT-IUODEOHRSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-5-4-6-11(18)7-10/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (3-fluorophenyl)-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
(3-fluorophenyl)-[(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 284.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(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 932182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).