N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide

C25H28N4O — CID 66963765

IUPACN,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(C(=O)N(C)C)cc2)nn1
InChIInChI=1S/C25H28N4O/c1-17-5-12-24(27-26-17)20-10-11-22-21(15-20)16-29(4)14-13-23(22)18-6-8-19(9-7-18)25(30)28(2)3/h5-12,15,23H,13-14,16H2,1-4H3
InChIKeyLUOHPDPAMQSZER-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.12
Rot. Bonds3

About N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide

N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide (PubChem CID 66963765) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
PubChem CID66963765
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
SMILESCc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(C(=O)N(C)C)cc2)nn1
InChIInChI=1S/C25H28N4O/c1-17-5-12-24(27-26-17)20-10-11-22-21(15-20)16-29(4)14-13-23(22)18-6-8-19(9-7-18)25(30)28(2)3/h5-12,15,23H,13-14,16H2,1-4H3
InChIKeyLUOHPDPAMQSZER-UHFFFAOYSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide (CID 66963765) is N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide is Cc1ccc(-c2ccc3c(c2)CN(C)CCC3c2ccc(C(=O)N(C)C)cc2)nn1.
What is the InChIKey of N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide?
The InChIKey is LUOHPDPAMQSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17-5-12-24(27-26-17)20-10-11-22-21(15-20)16-29(4)14-13-23(22)18-6-8-19(9-7-18)25(30)28(2)3/h5-12,15,23H,13-14,16H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide?
N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide has a molecular weight of 400.53 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide is sourced from PubChem (CID 66963765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).