7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one

C16H20N4O — CID 61494690

IUPAC7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESNc1ccc2c(c1)CCCC(=O)N2CCCn1ccnc1
InChIInChI=1S/C16H20N4O/c17-14-5-6-15-13(11-14)3-1-4-16(21)20(15)9-2-8-19-10-7-18-12-19/h5-7,10-12H,1-4,8-9,17H2
InChIKeyLCPORLRTZLAOLF-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.22
Rot. Bonds4

About 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one

7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 61494690) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID61494690
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESNc1ccc2c(c1)CCCC(=O)N2CCCn1ccnc1
InChIInChI=1S/C16H20N4O/c17-14-5-6-15-13(11-14)3-1-4-16(21)20(15)9-2-8-19-10-7-18-12-19/h5-7,10-12H,1-4,8-9,17H2
InChIKeyLCPORLRTZLAOLF-UHFFFAOYSA-N
XLogP2.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 61494690) is 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one is Nc1ccc2c(c1)CCCC(=O)N2CCCn1ccnc1.
What is the InChIKey of 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LCPORLRTZLAOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c17-14-5-6-15-13(11-14)3-1-4-16(21)20(15)9-2-8-19-10-7-18-12-19/h5-7,10-12H,1-4,8-9,17H2.
What are the key properties of 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 284.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 61494690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).