(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

C22H26FN3O — CID 134545770

IUPAC(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
SMILESCC(C)CNC(=O)C12CC[C@H](c3cc(-c4ccccc4F)nnc31)C2(C)C
InChIInChI=1S/C22H26FN3O/c1-13(2)12-24-20(27)22-10-9-16(21(22,3)4)15-11-18(25-26-19(15)22)14-7-5-6-8-17(14)23/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,24,27)/t16-,22?/m1/s1
InChIKeyYQSKYRTZPDYKCE-XESZBRCGSA-N
MW367.47 g/mol
LogP4.21
Rot. Bonds4

About (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

(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 (PubChem CID 134545770) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134545770
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(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
SMILESCC(C)CNC(=O)C12CC[C@H](c3cc(-c4ccccc4F)nnc31)C2(C)C
InChIInChI=1S/C22H26FN3O/c1-13(2)12-24-20(27)22-10-9-16(21(22,3)4)15-11-18(25-26-19(15)22)14-7-5-6-8-17(14)23/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,24,27)/t16-,22?/m1/s1
InChIKeyYQSKYRTZPDYKCE-XESZBRCGSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
6-[(1S,8R)-5-(2-fluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-N-(2-hydroxypropyl)pyrazine-2-carboxamide
CID 135287904
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
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
CID 122683680
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
(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
(3,3-difluoroazetidin-1-yl)-[5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 123616324
methyl (8R,10R)-5-(2-fluorophenyl)-1,11,11-trimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylate
CID 118044848
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
CID 158271041
azetidin-1-yl-[(8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545402
[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-(3-phenylmethoxyazetidin-1-yl)methanone
CID 118044909

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CNC(=O)C12CC[C@H](c3cc(-c4ccccc4F)nnc31)C2(C)C.
What is the InChIKey of (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?
The InChIKey is YQSKYRTZPDYKCE-XESZBRCGSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-13(2)12-24-20(27)22-10-9-16(21(22,3)4)15-11-18(25-26-19(15)22)14-7-5-6-8-17(14)23/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,24,27)/t16-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134545770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).