4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine

C25H26N4O — CID 91306492

IUPAC4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CC=C3c2ccc3c(c2)OCCN3C)nn1
InChIInChI=1S/C25H26N4O/c1-17-4-8-23(27-26-17)19-5-7-21-20(14-19)16-28(2)11-10-22(21)18-6-9-24-25(15-18)30-13-12-29(24)3/h4-10,14-15H,11-13,16H2,1-3H3
InChIKeyICPYICZXVRDSJU-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.16
Rot. Bonds2

About 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine

4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 91306492) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID91306492
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CC=C3c2ccc3c(c2)OCCN3C)nn1
InChIInChI=1S/C25H26N4O/c1-17-4-8-23(27-26-17)19-5-7-21-20(14-19)16-28(2)11-10-22(21)18-6-9-24-25(15-18)30-13-12-29(24)3/h4-10,14-15H,11-13,16H2,1-3H3
InChIKeyICPYICZXVRDSJU-UHFFFAOYSA-N
XLogP4.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine (CID 91306492) is 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine is Cc1ccc(-c2ccc3c(c2)CN(C)CC=C3c2ccc3c(c2)OCCN3C)nn1.
What is the InChIKey of 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ICPYICZXVRDSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-4-8-23(27-26-17)19-5-7-21-20(14-19)16-28(2)11-10-22(21)18-6-9-24-25(15-18)30-13-12-29(24)3/h4-10,14-15H,11-13,16H2,1-3H3.
What are the key properties of 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine?
4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 398.51 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3-dihydro-2-benzazepin-5-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 91306492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).