(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane

C22H26FN3O — CID 158271041

IUPAC(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
SMILESCC.O=C(NCC1CC1)[C@@]12CC[C@@H](C1)c1cc(-c3ccccc3F)nnc12
InChIInChI=1S/C20H20FN3O.C2H6/c21-16-4-2-1-3-14(16)17-9-15-13-7-8-20(10-13,18(15)24-23-17)19(25)22-11-12-5-6-12;1-2/h1-4,9,12-13H,5-8,10-11H2,(H,22,25);1-2H3/t13-,20-;/m0./s1
InChIKeyGJAKZZRAORUFNG-MWQMLZFGSA-N
MW367.47 g/mol
LogP4.35
Rot. Bonds4

About (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane

(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane (PubChem CID 158271041) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane.

Molecular Properties

Compound Name(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
PubChem CID158271041
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane
SMILESCC.O=C(NCC1CC1)[C@@]12CC[C@@H](C1)c1cc(-c3ccccc3F)nnc12
InChIInChI=1S/C20H20FN3O.C2H6/c21-16-4-2-1-3-14(16)17-9-15-13-7-8-20(10-13,18(15)24-23-17)19(25)22-11-12-5-6-12;1-2/h1-4,9,12-13H,5-8,10-11H2,(H,22,25);1-2H3/t13-,20-;/m0./s1
InChIKeyGJAKZZRAORUFNG-MWQMLZFGSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(1R,8R)-5-(2,6-difluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboximidamide
CID 153426747
N-[(5S,8S)-5,8-diethyl-3-(2-fluorophenyl)-6,7-dihydro-5H-cinnolin-8-yl]-2-hydroxyacetamide
CID 144841664
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
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
(3,3-difluoroazetidin-1-yl)-[(1S,8S)-5-(2-fluorophenyl)-11-methylidene-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methanone
CID 134545734
(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
(1R,4R)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one;(1R,8R)-11-(bromomethyl)-5-(2-fluorophenyl)-1,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 157174337
3-(2-fluorophenyl)-8-(methoxymethyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnoline
CID 123747469
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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane?
The IUPAC name of (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) is (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane.
What is the SMILES notation for (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane?
The canonical SMILES for (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane is CC.O=C(NCC1CC1)[C@@]12CC[C@@H](C1)c1cc(-c3ccccc3F)nnc12.
What is the InChIKey of (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane?
The InChIKey is GJAKZZRAORUFNG-MWQMLZFGSA-N. The full InChI is InChI=1S/C20H20FN3O.C2H6/c21-16-4-2-1-3-14(16)17-9-15-13-7-8-20(10-13,18(15)24-23-17)19(25)22-11-12-5-6-12;1-2/h1-4,9,12-13H,5-8,10-11H2,(H,22,25);1-2H3/t13-,20-;/m0./s1.
What are the key properties of (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane?
(1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane has a molecular weight of 367.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide;ethane is sourced from PubChem (CID 158271041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).