dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate

C22H25N3O7 — CID 168646747

IUPACdimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)c([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C22H25N3O7/c1-14-12-23(13-15(2)32-14)18-9-8-16(11-19(18)25(28)29)24-10-6-5-7-17(21(26)30-3)20(24)22(27)31-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyCETWNTMJTUZCAK-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.70
Rot. Bonds5

About dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate (PubChem CID 168646747) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
PubChem CID168646747
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Namedimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)c([N+](=O)[O-])c2)C=CC=C1
InChIInChI=1S/C22H25N3O7/c1-14-12-23(13-15(2)32-14)18-9-8-16(11-19(18)25(28)29)24-10-6-5-7-17(21(26)30-3)20(24)22(27)31-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyCETWNTMJTUZCAK-UHFFFAOYSA-N
XLogP2.70
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(6-nitro-1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168648096
dimethyl 1-(5-fluoro-2,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168646435
dimethyl 1-(2,3-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650719
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(2-bromo-4,6-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168650299
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)azepine-2,3-dicarboxylate
CID 168648047
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate (CID 168646747) is dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CC(C)OC(C)C3)c([N+](=O)[O-])c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
The InChIKey is CETWNTMJTUZCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-14-12-23(13-15(2)32-14)18-9-8-16(11-19(18)25(28)29)24-10-6-5-7-17(21(26)30-3)20(24)22(27)31-4/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate has a molecular weight of 443.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).