3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C24H23N5O2 — CID 58374979

IUPAC3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4ncon4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H23N5O2/c1-14-21-11-15-3-4-16(22-27-13-31-28-22)9-18(15)24(14,2)7-8-29(21)23(30)17-5-6-19-20(10-17)26-12-25-19/h3-6,9-10,12-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21-,24-/m1/s1
InChIKeyNKVFNWUJVYETPA-FCDRKTINSA-N
MW413.48 g/mol
LogP3.98
Rot. Bonds2

About 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 58374979) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID58374979
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESC[C@@H]1[C@H]2Cc3ccc(-c4ncon4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H23N5O2/c1-14-21-11-15-3-4-16(22-27-13-31-28-22)9-18(15)24(14,2)7-8-29(21)23(30)17-5-6-19-20(10-17)26-12-25-19/h3-6,9-10,12-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21-,24-/m1/s1
InChIKeyNKVFNWUJVYETPA-FCDRKTINSA-N
XLogP3.98
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67344805
4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one
CID 67345457
6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one
CID 126494224
(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 143805302
ethyl (1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 66985118
ethyl (9S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 126482332
(1,16-dimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl)-[3-(methylamino)-4-(methylideneamino)phenyl]methanone
CID 143805241
3H-benzimidazol-5-yl-[(2R,3S,4R)-2,3,4-trimethyl-4-(6-methyl-1H-benzimidazol-5-yl)piperidin-1-yl]methanone
CID 126494110
[(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
CID 58375219
10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
CID 67346123
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152
10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid
CID 67345123

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 58374979) is 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is C[C@@H]1[C@H]2Cc3ccc(-c4ncon4)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is NKVFNWUJVYETPA-FCDRKTINSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-14-21-11-15-3-4-16(22-27-13-31-28-22)9-18(15)24(14,2)7-8-29(21)23(30)17-5-6-19-20(10-17)26-12-25-19/h3-6,9-10,12-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21-,24-/m1/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 413.48 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 58374979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).