4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline

C26H24N4O5 — CID 66820277

IUPAC4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline
SMILESCOc1cc2nccc(N3CCOc4ccc(-c5ccc(N)c([N+](=O)[O-])c5)cc4C3)c2cc1OC
InChIInChI=1S/C26H24N4O5/c1-33-25-13-19-21(14-26(25)34-2)28-8-7-22(19)29-9-10-35-24-6-4-16(11-18(24)15-29)17-3-5-20(27)23(12-17)30(31)32/h3-8,11-14H,9-10,15,27H2,1-2H3
InChIKeyZFZIZGUCBOBDJS-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.81
Rot. Bonds5

About 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline

4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline (PubChem CID 66820277) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline
PubChem CID66820277
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline
SMILESCOc1cc2nccc(N3CCOc4ccc(-c5ccc(N)c([N+](=O)[O-])c5)cc4C3)c2cc1OC
InChIInChI=1S/C26H24N4O5/c1-33-25-13-19-21(14-26(25)34-2)28-8-7-22(19)29-9-10-35-24-6-4-16(11-18(24)15-29)17-3-5-20(27)23(12-17)30(31)32/h3-8,11-14H,9-10,15,27H2,1-2H3
InChIKeyZFZIZGUCBOBDJS-UHFFFAOYSA-N
XLogP4.81
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline?
The IUPAC name of 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline (CID 66820277) is 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline.
What is the SMILES notation for 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline?
The canonical SMILES for 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline is COc1cc2nccc(N3CCOc4ccc(-c5ccc(N)c([N+](=O)[O-])c5)cc4C3)c2cc1OC.
What is the InChIKey of 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline?
The InChIKey is ZFZIZGUCBOBDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-33-25-13-19-21(14-26(25)34-2)28-8-7-22(19)29-9-10-35-24-6-4-16(11-18(24)15-29)17-3-5-20(27)23(12-17)30(31)32/h3-8,11-14H,9-10,15,27H2,1-2H3.
What are the key properties of 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline?
4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline has a molecular weight of 472.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,7-dimethoxyquinolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-nitroaniline is sourced from PubChem (CID 66820277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).