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

C17H17FN2O — CID 3329087

IUPAC(4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
SMILESCc1nn(C(=O)c2ccc(F)cc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3
InChIKeySLAYXOPFRRSKDD-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.31
Rot. Bonds1

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

(4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone (PubChem CID 3329087) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
PubChem CID3329087
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name(4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
SMILESCc1nn(C(=O)c2ccc(F)cc2)c2c1C1C(C2)C1(C)C
InChIInChI=1S/C17H17FN2O/c1-9-14-13(8-12-15(14)17(12,2)3)20(19-9)16(21)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3
InChIKeySLAYXOPFRRSKDD-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone (CID 3329087) is (4-fluorophenyl)-(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 (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone is Cc1nn(C(=O)c2ccc(F)cc2)c2c1C1C(C2)C1(C)C.
What is the InChIKey of (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
The InChIKey is SLAYXOPFRRSKDD-UHFFFAOYSA-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)10-4-6-11(18)7-5-10/h4-7,12,15H,8H2,1-3H3.
What are the key properties of (4-fluorophenyl)-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone?
(4-fluorophenyl)-(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 (4-fluorophenyl)-(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 3329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).