(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone

C23H23N7O3 — CID 42864809

IUPAC(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(C)n34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O3/c1-15-8-9-17(14-20(15)30(32)33)22(31)27-10-5-11-28(13-12-27)23-24-19-7-4-3-6-18(19)21-26-25-16(2)29(21)23/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyMUEMVTJYAFIJOM-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.16
Rot. Bonds3

About (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone

(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 42864809) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
PubChem CID42864809
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(C)n34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N7O3/c1-15-8-9-17(14-20(15)30(32)33)22(31)27-10-5-11-28(13-12-27)23-24-19-7-4-3-6-18(19)21-26-25-16(2)29(21)23/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyMUEMVTJYAFIJOM-UHFFFAOYSA-N
XLogP3.16
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 46045008
(4-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064373
[4-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]-phenylmethanone
CID 46158543
(3-methoxyphenyl)-[4-[3-(2-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46064385
(3-fluorophenyl)-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepan-1-yl]methanone
CID 46045057
1,3-benzodioxol-5-yl-[4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 42852327
3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46064126
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42864767
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(3-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 42864773
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(2-methylphenyl)-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone
CID 46045065

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone (CID 42864809) is (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(c3nc4ccccc4c4nnc(C)n34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MUEMVTJYAFIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-15-8-9-17(14-20(15)30(32)33)22(31)27-10-5-11-28(13-12-27)23-24-19-7-4-3-6-18(19)21-26-25-16(2)29(21)23/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 445.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42864809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).