(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

C19H18F3N3O2 — CID 166099981

IUPAC(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)18-3-1-17(10-18,2-4-18)16(26)25-9-12-5-14(25)13-8-24-7-11(6-23)15(13)27-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1
InChIKeyROJJKQRVTDCRDQ-ISGHGUFCSA-N
MW377.37 g/mol
LogP3.50
Rot. Bonds1

About (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile

(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (PubChem CID 166099981) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
PubChem CID166099981
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
SMILESN#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)18-3-1-17(10-18,2-4-18)16(26)25-9-12-5-14(25)13-8-24-7-11(6-23)15(13)27-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1
InChIKeyROJJKQRVTDCRDQ-ISGHGUFCSA-N
XLogP3.50
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile 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 (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The IUPAC name of (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile (CID 166099981) is (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile.
What is the SMILES notation for (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The canonical SMILES for (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is N#Cc1cncc2c1O[C@H]1C[C@@H]2N(C(=O)C23CCC(C(F)(F)F)(CC2)C3)C1.
What is the InChIKey of (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
The InChIKey is ROJJKQRVTDCRDQ-ISGHGUFCSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)18-3-1-17(10-18,2-4-18)16(26)25-9-12-5-14(25)13-8-24-7-11(6-23)15(13)27-12/h7-8,12,14H,1-5,9-10H2/t12-,14-,17?,18?/m0/s1.
What are the key properties of (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile?
(1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile is sourced from PubChem (CID 166099981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).