5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide

C21H19FN6O3 — CID 134201672

IUPAC5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2CC[C@@H]2c2nccnc21
InChIInChI=1S/C21H19FN6O3/c1-28-18-16(23-8-9-24-18)13-6-7-14(13)17(21(28)30)25-19(29)20-27-26-15(31-20)10-11-2-4-12(22)5-3-11/h2-5,8-9,13-14,17H,6-7,10H2,1H3,(H,25,29)/t13-,14+,17+/m0/s1
InChIKeyPVOLKNQBEREGMY-JJRVBVJISA-N
MW422.42 g/mol
LogP1.86
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 134201672) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID134201672
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2CC[C@@H]2c2nccnc21
InChIInChI=1S/C21H19FN6O3/c1-28-18-16(23-8-9-24-18)13-6-7-14(13)17(21(28)30)25-19(29)20-27-26-15(31-20)10-11-2-4-12(22)5-3-11/h2-5,8-9,13-14,17H,6-7,10H2,1H3,(H,25,29)/t13-,14+,17+/m0/s1
InChIKeyPVOLKNQBEREGMY-JJRVBVJISA-N
XLogP1.86
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201741
5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130340544
1-benzyl-N-[(2S,4R,5R)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]triazole-4-carboxamide
CID 130314162
5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431523
5-benzyl-N-[(2R,3R,5S)-3,7,9,10-tetramethyl-6-oxo-7,9,11-triazatricyclo[6.3.0.02,4]undeca-1(8),10-dien-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 174039030
5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[(2R,4S,5S)-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),8,10-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 170720208
5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22431487
5-benzyl-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-2H-triazolo[4,5-h][1,5]benzoxazepin-7-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 161043993
(3S)-3-amino-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one;5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide;ethyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate;methane;hydrochloride
CID 160757177
5-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 5307742
5-benzyl-N-[(4S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134201663
5-benzyl-N-[(3R)-1,7-dimethyl-2-oxo-3,4-dihydropyrrolo[3,2-h][1,5]benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide;methane
CID 158609737

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide (CID 134201672) is 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@H](NC(=O)c2nnc(Cc3ccc(F)cc3)o2)[C@@H]2CC[C@@H]2c2nccnc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PVOLKNQBEREGMY-JJRVBVJISA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-28-18-16(23-8-9-24-18)13-6-7-14(13)17(21(28)30)25-19(29)20-27-26-15(31-20)10-11-2-4-12(22)5-3-11/h2-5,8-9,13-14,17H,6-7,10H2,1H3,(H,25,29)/t13-,14+,17+/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(2S,5R,6R)-8-methyl-7-oxo-8,10,13-triazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-6-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 134201672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).