(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone

C18H20N4O3 — CID 28526118

IUPAC(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C18H20N4O3/c1-14-5-2-3-6-16(14)18(23)21-10-4-9-20(11-12-21)17-8-7-15(13-19-17)22(24)25/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyCWOVYGTWWAYKAD-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.65
Rot. Bonds3

About (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone

(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone (PubChem CID 28526118) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
PubChem CID28526118
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C18H20N4O3/c1-14-5-2-3-6-16(14)18(23)21-10-4-9-20(11-12-21)17-8-7-15(13-19-17)22(24)25/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyCWOVYGTWWAYKAD-UHFFFAOYSA-N
XLogP2.65
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(2-methylphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292470
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone (CID 28526118) is (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1C(=O)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is CWOVYGTWWAYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-14-5-2-3-6-16(14)18(23)21-10-4-9-20(11-12-21)17-8-7-15(13-19-17)22(24)25/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 28526118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).