2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide

C23H33N7O2 — CID 131969207

IUPAC2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=CC2=CC=C(C3=CC(CN=O)=CNC3)CC2NC(N=NN)C1
InChIInChI=1S/C23H33N7O2/c1-3-7-30(8-4-2)23(31)19-10-18-6-5-17(11-21(18)27-22(12-19)28-29-24)20-9-16(14-26-32)13-25-15-20/h5-6,9-10,13,21-22,25,27H,3-4,7-8,11-12,14-15H2,1-2H3,(H2,24,28)
InChIKeySBCIZDYGWUQNLO-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.01
Rot. Bonds9

About 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide

2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide (PubChem CID 131969207) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
PubChem CID131969207
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC Name2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=CC2=CC=C(C3=CC(CN=O)=CNC3)CC2NC(N=NN)C1
InChIInChI=1S/C23H33N7O2/c1-3-7-30(8-4-2)23(31)19-10-18-6-5-17(11-21(18)27-22(12-19)28-29-24)20-9-16(14-26-32)13-25-15-20/h5-6,9-10,13,21-22,25,27H,3-4,7-8,11-12,14-15H2,1-2H3,(H2,24,28)
InChIKeySBCIZDYGWUQNLO-UHFFFAOYSA-N
XLogP3.01
TPSA124.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide (CID 131969207) is 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=CC2=CC=C(C3=CC(CN=O)=CNC3)CC2NC(N=NN)C1.
What is the InChIKey of 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?
The InChIKey is SBCIZDYGWUQNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-3-7-30(8-4-2)23(31)19-10-18-6-5-17(11-21(18)27-22(12-19)28-29-24)20-9-16(14-26-32)13-25-15-20/h5-6,9-10,13,21-22,25,27H,3-4,7-8,11-12,14-15H2,1-2H3,(H2,24,28).
What are the key properties of 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide?
2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminodiazenyl)-8-[5-(nitrosomethyl)-1,2-dihydropyridin-3-yl]-N,N-dipropyl-2,3,9,9a-tetrahydro-1H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 131969207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).