(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone

C20H19FN4O6 — CID 78851286

IUPAC(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c([N+](=O)[O-])cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O6/c1-13-17(24(28)29)11-14(12-18(13)25(30)31)19(26)22-7-4-8-23(10-9-22)20(27)15-5-2-3-6-16(15)21/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyGHUBTEUREIIKIF-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.94
Rot. Bonds4

About (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 78851286) has the molecular formula C20H19FN4O6 and a molecular weight of 430.39 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID78851286
Molecular FormulaC20H19FN4O6
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1c([N+](=O)[O-])cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O6/c1-13-17(24(28)29)11-14(12-18(13)25(30)31)19(26)22-7-4-8-23(10-9-22)20(27)15-5-2-3-6-16(15)21/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyGHUBTEUREIIKIF-UHFFFAOYSA-N
XLogP2.94
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
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

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
3-fluoro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-methyl-5-nitrobenzamide
CID 55838280
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
[4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850364
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone (CID 78851286) is (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone is Cc1c([N+](=O)[O-])cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GHUBTEUREIIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O6/c1-13-17(24(28)29)11-14(12-18(13)25(30)31)19(26)22-7-4-8-23(10-9-22)20(27)15-5-2-3-6-16(15)21/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78851286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).