N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C26H25N5O3 — CID 169248299

IUPACN-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)c2C)c1
InChIInChI=1S/C26H25N5O3/c1-16-25(29-30-31(16)23-15-20(33-2)12-13-24(23)34-3)26(32)27-19-11-10-18-9-8-17-6-4-5-7-21(17)28-22(18)14-19/h4-7,10-15,28H,8-9H2,1-3H3,(H,27,32)
InChIKeyBWJATYAJUGEVNN-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.69
Rot. Bonds5

About N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248299) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248299
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)c2C)c1
InChIInChI=1S/C26H25N5O3/c1-16-25(29-30-31(16)23-15-20(33-2)12-13-24(23)34-3)26(32)27-19-11-10-18-9-8-17-6-4-5-7-21(17)28-22(18)14-19/h4-7,10-15,28H,8-9H2,1-3H3,(H,27,32)
InChIKeyBWJATYAJUGEVNN-UHFFFAOYSA-N
XLogP4.69
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-3,4,5-trimethoxybenzamide
CID 1377912
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
CID 169257289
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
N-(3-chlorophenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2141172
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
1-(2-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6493760
N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169248124
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
N-[3-[(1R)-1-hydroxyethyl]phenyl]-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 27261932

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248299) is N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)c2C)c1.
What is the InChIKey of N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is BWJATYAJUGEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-16-25(29-30-31(16)23-15-20(33-2)12-13-24(23)34-3)26(32)27-19-11-10-18-9-8-17-6-4-5-7-21(17)28-22(18)14-19/h4-7,10-15,28H,8-9H2,1-3H3,(H,27,32).
What are the key properties of N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).