[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone

C22H23ClN6O4 — CID 70683800

IUPAC[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H23ClN6O4/c1-15-21(28(25-24-15)19-6-3-4-7-20(19)33-2)22(30)27-11-5-10-26(12-13-27)18-9-8-16(29(31)32)14-17(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyHYNYQBWSHKEALJ-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.50
Rot. Bonds5

About [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone

[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70683800) has the molecular formula C22H23ClN6O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70683800
Molecular FormulaC22H23ClN6O4
Molecular Weight470.92 g/mol
Exact Mass470.15
IUPAC Name[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H23ClN6O4/c1-15-21(28(25-24-15)19-6-3-4-7-20(19)33-2)22(30)27-11-5-10-26(12-13-27)18-9-8-16(29(31)32)14-17(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyHYNYQBWSHKEALJ-UHFFFAOYSA-N
XLogP3.50
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70683800) is [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1ccccc1-n1nnc(C)c1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is HYNYQBWSHKEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4/c1-15-21(28(25-24-15)19-6-3-4-7-20(19)33-2)22(30)27-11-5-10-26(12-13-27)18-9-8-16(29(31)32)14-17(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 470.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70683800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).