tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C19H26N2O7 — CID 58495281

IUPACtert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC(=O)COc1c([N+](=O)[O-])cc2c(c1C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N2O7/c1-12-14-7-9-20(18(23)28-19(2,3)4)8-6-13(14)10-15(21(24)25)17(12)27-11-16(22)26-5/h10H,6-9,11H2,1-5H3
InChIKeyGGVNEHGLGMSOGC-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 58495281) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID58495281
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Nametert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCOC(=O)COc1c([N+](=O)[O-])cc2c(c1C)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C19H26N2O7/c1-12-14-7-9-20(18(23)28-19(2,3)4)8-6-13(14)10-15(21(24)25)17(12)27-11-16(22)26-5/h10H,6-9,11H2,1-5H3
InChIKeyGGVNEHGLGMSOGC-UHFFFAOYSA-N
XLogP2.79
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 5-hydroxy-4-methyl-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177239690
tert-butyl 4-bromo-5-methoxy-6-nitro-1,3-dihydroisoindole-2-carboxylate
CID 177238631
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138039396
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 11-methyl-3-oxo-6,7,9,10-tetrahydro-4H-pyrano[3,2-h][3]benzazepine-8-carboxylate
CID 147687529
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 58495281) is tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is COC(=O)COc1c([N+](=O)[O-])cc2c(c1C)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is GGVNEHGLGMSOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-12-14-7-9-20(18(23)28-19(2,3)4)8-6-13(14)10-15(21(24)25)17(12)27-11-16(22)26-5/h10H,6-9,11H2,1-5H3.
What are the key properties of tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-methoxy-2-oxoethoxy)-6-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 58495281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).