8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

C19H21N5O3 — CID 131688936

IUPAC8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CN(C(=O)C2[C@H]3COC[C@@H]23)Cc2ncnn2C1
InChIInChI=1S/C19H21N5O3/c25-18(22-13-4-2-1-3-5-13)12-6-23(8-16-20-11-21-24(16)7-12)19(26)17-14-9-27-10-15(14)17/h1-5,11-12,14-15,17H,6-10H2,(H,22,25)/t12?,14-,15+,17?
InChIKeyDISOVFDVEWYZAS-PRMGOFHVSA-N
MW367.41 g/mol
LogP0.77
Rot. Bonds3

About 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide

8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (PubChem CID 131688936) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.

Molecular Properties

Compound Name8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
PubChem CID131688936
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CN(C(=O)C2[C@H]3COC[C@@H]23)Cc2ncnn2C1
InChIInChI=1S/C19H21N5O3/c25-18(22-13-4-2-1-3-5-13)12-6-23(8-16-20-11-21-24(16)7-12)19(26)17-14-9-27-10-15(14)17/h1-5,11-12,14-15,17H,6-10H2,(H,22,25)/t12?,14-,15+,17?
InChIKeyDISOVFDVEWYZAS-PRMGOFHVSA-N
XLogP0.77
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide with MolForge

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Related Compounds

(1R,5R,6R,7R)-7-(hydroxymethyl)-N-phenyl-3-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 155921384
1-(6-methylpyridine-3-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 18149048
4-(morpholine-4-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109146802
1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46653762
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
N-phenyl-3-oxa-6-azabicyclo[3.1.0]hexane-6-carboxamide
CID 121224830
N-(4-anilinophenyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511611
(3S)-3-N-phenyl-1-N-(1H-pyrazol-4-yl)piperidine-1,3-dicarboxamide
CID 95156850
3-N-phenyl-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 42928143
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
N-phenyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149397

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The IUPAC name of 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide (CID 131688936) is 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide.
What is the SMILES notation for 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The canonical SMILES for 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is O=C(Nc1ccccc1)C1CN(C(=O)C2[C@H]3COC[C@@H]23)Cc2ncnn2C1.
What is the InChIKey of 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
The InChIKey is DISOVFDVEWYZAS-PRMGOFHVSA-N. The full InChI is InChI=1S/C19H21N5O3/c25-18(22-13-4-2-1-3-5-13)12-6-23(8-16-20-11-21-24(16)7-12)19(26)17-14-9-27-10-15(14)17/h1-5,11-12,14-15,17H,6-10H2,(H,22,25)/t12?,14-,15+,17?.
What are the key properties of 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide?
8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-N-phenyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[1,5-a][1,4]diazepine-6-carboxamide is sourced from PubChem (CID 131688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).