2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile

C19H18FN3 — CID 118044743

IUPAC2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
SMILESCC1(C)[C@@H]2CC[C@@]1(CC#N)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C19H18FN3/c1-18(2)14-7-8-19(18,9-10-21)17-13(14)11-16(22-23-17)12-5-3-4-6-15(12)20/h3-6,11,14H,7-9H2,1-2H3/t14-,19-/m1/s1
InChIKeyJFMIOWJYOVEWKL-AUUYWEPGSA-N
MW307.37 g/mol
LogP4.35
Rot. Bonds2

About 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile

2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile (PubChem CID 118044743) has the molecular formula C19H18FN3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
PubChem CID118044743
Molecular FormulaC19H18FN3
Molecular Weight307.37 g/mol
Exact Mass307.15
IUPAC Name2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile
SMILESCC1(C)[C@@H]2CC[C@@]1(CC#N)c1nnc(-c3ccccc3F)cc12
InChIInChI=1S/C19H18FN3/c1-18(2)14-7-8-19(18,9-10-21)17-13(14)11-16(22-23-17)12-5-3-4-6-15(12)20/h3-6,11,14H,7-9H2,1-2H3/t14-,19-/m1/s1
InChIKeyJFMIOWJYOVEWKL-AUUYWEPGSA-N
XLogP4.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile with MolForge

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Related Compounds

(1S,8S)-5-(2-fluorophenyl)-1-(2-methoxyethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044682
5-(2-fluorophenyl)-11,11-dimethyl-1-[(3-methylpyrazol-1-yl)methyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 123339954
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
N-[(1R,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-methylboronamidic acid
CID 123526075
(8S)-5-(2-fluorophenyl)-11,11-dimethyl-N-(2-methylpropyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545770
(8S)-N-(5-cyano-2-pyridinyl)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 134545457
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 118044731
1-[[(8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]pyrrolidin-2-one
CID 134545460
(2S)-N-(2-cyanoethyl)-N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-2-hydroxypropanamide
CID 118044687
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
2-[[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 118044896
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 134324641

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile (CID 118044743) is 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile is CC1(C)[C@@H]2CC[C@@]1(CC#N)c1nnc(-c3ccccc3F)cc12.
What is the InChIKey of 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile?
The InChIKey is JFMIOWJYOVEWKL-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H18FN3/c1-18(2)14-7-8-19(18,9-10-21)17-13(14)11-16(22-23-17)12-5-3-4-6-15(12)20/h3-6,11,14H,7-9H2,1-2H3/t14-,19-/m1/s1.
What are the key properties of 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile?
2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8S)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]acetonitrile is sourced from PubChem (CID 118044743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).