2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine

C24H22N4O3 — CID 135489974

IUPAC2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C24H22N4O3/c1-15(2)18-8-13-22-21(14-18)23(16-4-9-19(10-5-16)28(29)30)26-27-24(25-22)17-6-11-20(31-3)12-7-17/h4-15H,1-3H3,(H,25,27)
InChIKeyCCCPNOMXTWWLHO-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.16
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine

2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135489974) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135489974
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine
SMILESCOc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1
InChIInChI=1S/C24H22N4O3/c1-15(2)18-8-13-22-21(14-18)23(16-4-9-19(10-5-16)28(29)30)26-27-24(25-22)17-6-11-20(31-3)12-7-17/h4-15H,1-3H3,(H,25,27)
InChIKeyCCCPNOMXTWWLHO-UHFFFAOYSA-N
XLogP5.16
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
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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Related Compounds

2-(4-methoxyphenyl)-7-methyl-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425623
2-(4-fluorophenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135425635
2-(4-ethylphenyl)-7-methoxy-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135471017
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
7-bromo-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135417486
2-(4-ethoxyphenyl)-5-(4-nitrophenyl)-3H-1,3,4-benzotriazepine
CID 135470981
7-ethyl-5-(4-nitrophenyl)-2-phenyl-3H-1,3,4-benzotriazepine
CID 135481624
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine (CID 135489974) is 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine is COc1ccc(C2=Nc3ccc(C(C)C)cc3C(c3ccc([N+](=O)[O-])cc3)=NN2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is CCCPNOMXTWWLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15(2)18-8-13-22-21(14-18)23(16-4-9-19(10-5-16)28(29)30)26-27-24(25-22)17-6-11-20(31-3)12-7-17/h4-15H,1-3H3,(H,25,27).
What are the key properties of 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine?
2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 414.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-nitrophenyl)-7-propan-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135489974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).