(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

C17H18F2N2O2 — CID 166099970

IUPAC(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(F)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C17H18F2N2O2/c18-12-7-20-6-11-13-5-10(23-14(11)12)8-21(13)15(22)16-1-3-17(19,9-16)4-2-16/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1
InChIKeyIXFWCZGTJPIMEL-ZTNNUAGJSA-N
MW320.34 g/mol
LogP2.93
Rot. Bonds1

About (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone

(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (PubChem CID 166099970) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
PubChem CID166099970
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1c1cncc(F)c1O2)C12CCC(F)(CC1)C2
InChIInChI=1S/C17H18F2N2O2/c18-12-7-20-6-11-13-5-10(23-14(11)12)8-21(13)15(22)16-1-3-17(19,9-16)4-2-16/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1
InChIKeyIXFWCZGTJPIMEL-ZTNNUAGJSA-N
XLogP2.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone with MolForge

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Related Compounds

(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile
CID 166099887
[(1S,9S)-6-(2-cyclopropylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methanone
CID 166099892
[(1S,9S)-6-(2-pyrazin-2-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099895
[(1S,9S)-6-ethynyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099898
tert-butyl 4-[(1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]-4-fluoropiperidine-1-carboxylate
CID 166099899
[(1S,9S)-6-bromo-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099901
(1R,9R,12S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-12-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 166099912
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-6-carbonitrile
CID 166099914
[(1S,9S)-6-(2-pyrimidin-5-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]methanone
CID 166099925
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 166099927
[(1S,9S)-6-[2-(4-fluorophenyl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-(1-methylcyclopentyl)methanone
CID 166099930
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 166099931

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The IUPAC name of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone (CID 166099970) is (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone.
What is the SMILES notation for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The canonical SMILES for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is O=C(N1C[C@@H]2C[C@H]1c1cncc(F)c1O2)C12CCC(F)(CC1)C2.
What is the InChIKey of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
The InChIKey is IXFWCZGTJPIMEL-ZTNNUAGJSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c18-12-7-20-6-11-13-5-10(23-14(11)12)8-21(13)15(22)16-1-3-17(19,9-16)4-2-16/h6-7,10,13H,1-5,8-9H2/t10-,13-,16?,17?/m0/s1.
What are the key properties of (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone?
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone has a molecular weight of 320.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-fluoro-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]methanone is sourced from PubChem (CID 166099970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).