1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone

C16H18N4O4 — CID 122138203

IUPAC1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1cccc2c1CCCCN2C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O4/c1-24-14-7-4-6-13-12(14)5-2-3-9-19(13)16(21)11-18-10-8-15(17-18)20(22)23/h4,6-8,10H,2-3,5,9,11H2,1H3
InChIKeyQCNYBFAEPFJVLR-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.17
Rot. Bonds4

About 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone

1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 122138203) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID122138203
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1cccc2c1CCCCN2C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O4/c1-24-14-7-4-6-13-12(14)5-2-3-9-19(13)16(21)11-18-10-8-15(17-18)20(22)23/h4,6-8,10H,2-3,5,9,11H2,1H3
InChIKeyQCNYBFAEPFJVLR-UHFFFAOYSA-N
XLogP2.17
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (CID 122138203) is 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is COc1cccc2c1CCCCN2C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is QCNYBFAEPFJVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-24-14-7-4-6-13-12(14)5-2-3-9-19(13)16(21)11-18-10-8-15(17-18)20(22)23/h4,6-8,10H,2-3,5,9,11H2,1H3.
What are the key properties of 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 330.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 122138203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).