(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide

C17H29N5O — CID 97218920

IUPAC(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H29N5O/c1-13-7-6-8-14(2)22(12-13)17(23)18-11-16-20-19-15-9-4-3-5-10-21(15)16/h13-14H,3-12H2,1-2H3,(H,18,23)/t13-,14-/m1/s1
InChIKeyVHGGNCQMMBMYHA-ZIAGYGMSSA-N
MW319.45 g/mol
LogP2.72
Rot. Bonds2

About (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide

(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide (PubChem CID 97218920) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide
PubChem CID97218920
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N(C(=O)NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C17H29N5O/c1-13-7-6-8-14(2)22(12-13)17(23)18-11-16-20-19-15-9-4-3-5-10-21(15)16/h13-14H,3-12H2,1-2H3,(H,18,23)/t13-,14-/m1/s1
InChIKeyVHGGNCQMMBMYHA-ZIAGYGMSSA-N
XLogP2.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide with MolForge

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Related Compounds

N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 110011833
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111557923
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030105
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030106

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide?
The IUPAC name of (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide (CID 97218920) is (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide?
The canonical SMILES for (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide is C[C@@H]1CCC[C@@H](C)N(C(=O)NCc2nnc3n2CCCCC3)C1.
What is the InChIKey of (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide?
The InChIKey is VHGGNCQMMBMYHA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-7-6-8-14(2)22(12-13)17(23)18-11-16-20-19-15-9-4-3-5-10-21(15)16/h13-14H,3-12H2,1-2H3,(H,18,23)/t13-,14-/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide?
(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide is sourced from PubChem (CID 97218920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).