(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

C16H15FN2O — CID 70955795

IUPAC(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCC12C[C@@]13CC[C@@H]2c1c3[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H15FN2O/c1-15-8-16(15)7-6-11(15)12-13(16)18-19(14(12)20)10-4-2-9(17)3-5-10/h2-5,11,18H,6-8H2,1H3/t11-,15?,16-/m1/s1
InChIKeyCIWBRWLWCSVAIG-HAIWGOBWSA-N
MW270.31 g/mol
LogP2.84
Rot. Bonds1

About (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one

(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (PubChem CID 70955795) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.

Molecular Properties

Compound Name(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
PubChem CID70955795
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one
SMILESCC12C[C@@]13CC[C@@H]2c1c3[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H15FN2O/c1-15-8-16(15)7-6-11(15)12-13(16)18-19(14(12)20)10-4-2-9(17)3-5-10/h2-5,11,18H,6-8H2,1H3/t11-,15?,16-/m1/s1
InChIKeyCIWBRWLWCSVAIG-HAIWGOBWSA-N
XLogP2.84
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The IUPAC name of (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one (CID 70955795) is (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one.
What is the SMILES notation for (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The canonical SMILES for (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is CC12C[C@@]13CC[C@@H]2c1c3[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
The InChIKey is CIWBRWLWCSVAIG-HAIWGOBWSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-15-8-16(15)7-6-11(15)12-13(16)18-19(14(12)20)10-4-2-9(17)3-5-10/h2-5,11,18H,6-8H2,1H3/t11-,15?,16-/m1/s1.
What are the key properties of (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one?
(1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one has a molecular weight of 270.31 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-4-(4-fluorophenyl)-8-methyl-3,4-diazatetracyclo[5.2.2.01,8.02,6]undec-2(6)-en-5-one is sourced from PubChem (CID 70955795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).