(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H26N4O — CID 98369453

IUPAC(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H26N4O/c1-14-6-8-17(21-25-24-20-5-3-2-4-10-26(20)21)13-19(14)23-22(27)18-12-15-7-9-16(18)11-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3,(H,23,27)/t15-,16-,18-/m0/s1
InChIKeyWZHRNCQJNJIYMA-BQFCYCMXSA-N
MW362.48 g/mol
LogP4.13
Rot. Bonds3

About (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98369453) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98369453
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C22H26N4O/c1-14-6-8-17(21-25-24-20-5-3-2-4-10-26(20)21)13-19(14)23-22(27)18-12-15-7-9-16(18)11-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3,(H,23,27)/t15-,16-,18-/m0/s1
InChIKeyWZHRNCQJNJIYMA-BQFCYCMXSA-N
XLogP4.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98369453) is (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WZHRNCQJNJIYMA-BQFCYCMXSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14-6-8-17(21-25-24-20-5-3-2-4-10-26(20)21)13-19(14)23-22(27)18-12-15-7-9-16(18)11-15/h6-9,13,15-16,18H,2-5,10-12H2,1H3,(H,23,27)/t15-,16-,18-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98369453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).