tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate

C26H29N3O6 — CID 135307862

IUPACtert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H29N3O6/c1-26(2,3)35-25(31)28-12-10-19(16-34-21-9-6-18-15-27-24(30)23(18)14-21)22(11-13-28)17-4-7-20(8-5-17)29(32)33/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,30)
InChIKeyJLPDYBCQTHCFPF-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 135307862) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID135307862
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H29N3O6/c1-26(2,3)35-25(31)28-12-10-19(16-34-21-9-6-18-15-27-24(30)23(18)14-21)22(11-13-28)17-4-7-20(8-5-17)29(32)33/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,30)
InChIKeyJLPDYBCQTHCFPF-UHFFFAOYSA-N
XLogP4.70
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
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

tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 135307981
1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167672848
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate;7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 161170111
tert-butyl 4-sulfonylpiperidine-1-carboxylate;nitrobenzene
CID 87304540
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
6-[[4-(4-fluorophenyl)-9-prop-2-enyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 135307987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 135307862) is tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc3c(c2)C(=O)NC3)=C(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is JLPDYBCQTHCFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-26(2,3)35-25(31)28-12-10-19(16-34-21-9-6-18-15-27-24(30)23(18)14-21)22(11-13-28)17-4-7-20(8-5-17)29(32)33/h4-9,14H,10-13,15-16H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 479.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 135307862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).