2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C23H27N7O2 — CID 91559967

IUPAC2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILES[H]/N=C/c1cc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CN)CC4)no2)cnc1NC(C)C
InChIInChI=1S/C23H27N7O2/c1-14(2)27-21-18(11-24)10-19(13-26-21)23-28-22(29-32-23)17-4-3-15-5-7-30(20(31)12-25)8-6-16(15)9-17/h3-4,9-11,13-14,24H,5-8,12,25H2,1-2H3,(H,26,27)/b24-11+
InChIKeyXJVWFQJGTGCDBK-BHGWPJFGSA-N
MW433.52 g/mol
LogP2.50
Rot. Bonds6

About 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 91559967) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID91559967
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILES[H]/N=C/c1cc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CN)CC4)no2)cnc1NC(C)C
InChIInChI=1S/C23H27N7O2/c1-14(2)27-21-18(11-24)10-19(13-26-21)23-28-22(29-32-23)17-4-3-15-5-7-30(20(31)12-25)8-6-16(15)9-17/h3-4,9-11,13-14,24H,5-8,12,25H2,1-2H3,(H,26,27)/b24-11+
InChIKeyXJVWFQJGTGCDBK-BHGWPJFGSA-N
XLogP2.50
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 91559967) is 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is [H]/N=C/c1cc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CN)CC4)no2)cnc1NC(C)C.
What is the InChIKey of 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is XJVWFQJGTGCDBK-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(2)27-21-18(11-24)10-19(13-26-21)23-28-22(29-32-23)17-4-3-15-5-7-30(20(31)12-25)8-6-16(15)9-17/h3-4,9-11,13-14,24H,5-8,12,25H2,1-2H3,(H,26,27)/b24-11+.
What are the key properties of 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 433.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 91559967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).