(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

C17H20FNO2 — CID 166099768

IUPAC(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C1(F)CCCCC1
InChIInChI=1S/C17H20FNO2/c18-17(8-4-1-5-9-17)16(20)19-11-12-10-14(19)13-6-2-3-7-15(13)21-12/h2-3,6-7,12,14H,1,4-5,8-11H2/t12-,14-/m0/s1
InChIKeyITMQBPPTMYDTBB-JSGCOSHPSA-N
MW289.35 g/mol
LogP3.39
Rot. Bonds1

About (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (PubChem CID 166099768) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
PubChem CID166099768
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C1(F)CCCCC1
InChIInChI=1S/C17H20FNO2/c18-17(8-4-1-5-9-17)16(20)19-11-12-10-14(19)13-6-2-3-7-15(13)21-12/h2-3,6-7,12,14H,1,4-5,8-11H2/t12-,14-/m0/s1
InChIKeyITMQBPPTMYDTBB-JSGCOSHPSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The IUPAC name of (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (CID 166099768) is (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.
What is the SMILES notation for (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The canonical SMILES for (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is O=C(N1C[C@@H]2C[C@H]1c1ccccc1O2)C1(F)CCCCC1.
What is the InChIKey of (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The InChIKey is ITMQBPPTMYDTBB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H20FNO2/c18-17(8-4-1-5-9-17)16(20)19-11-12-10-14(19)13-6-2-3-7-15(13)21-12/h2-3,6-7,12,14H,1,4-5,8-11H2/t12-,14-/m0/s1.
What are the key properties of (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
(1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone has a molecular weight of 289.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclohexyl)-[(1S,9S)-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is sourced from PubChem (CID 166099768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).