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

C26H31N3O4 — CID 135307981

IUPACtert-butyl 4-(4-aminophenyl)-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)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-12-10-19(22(11-13-29)17-4-7-20(27)8-5-17)16-32-21-9-6-18-15-28-24(30)23(18)14-21/h4-9,14H,10-13,15-16,27H2,1-3H3,(H,28,30)
InChIKeyDDJOHSLIELBNOK-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.38
Rot. Bonds4

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

tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 135307981) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID135307981
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 4-(4-aminophenyl)-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)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-12-10-19(22(11-13-29)17-4-7-20(27)8-5-17)16-32-21-9-6-18-15-28-24(30)23(18)14-21/h4-9,14H,10-13,15-16,27H2,1-3H3,(H,28,30)
InChIKeyDDJOHSLIELBNOK-UHFFFAOYSA-N
XLogP4.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-nitrophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 135307862
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
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 162697737
6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 162697729
tert-butyl 5-[[(3S,4R)-4-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate
CID 126677350
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
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 135307981) is tert-butyl 4-(4-aminophenyl)-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-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)-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)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is DDJOHSLIELBNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)33-25(31)29-12-10-19(22(11-13-29)17-4-7-20(27)8-5-17)16-32-21-9-6-18-15-28-24(30)23(18)14-21/h4-9,14H,10-13,15-16,27H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 135307981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).