13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine

C31H33NO4 — CID 88586284

IUPAC13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine
SMILESCOOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C31H33NO4/c1-33-36-21-23-12-14-26-28(18-23)32-16-17-34-29-19-25(35-20-22-8-4-2-5-9-22)13-15-27(29)31(32)30(26)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,18-19,24H,3,6-7,10-11,16-17,20-21H2,1H3
InChIKeyCODHBAKWFSUVLW-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.41
Rot. Bonds7

About 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine

13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine (PubChem CID 88586284) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine
PubChem CID88586284
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine
SMILESCOOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2ccccc2)ccc1-3
InChIInChI=1S/C31H33NO4/c1-33-36-21-23-12-14-26-28(18-23)32-16-17-34-29-19-25(35-20-22-8-4-2-5-9-22)13-15-27(29)31(32)30(26)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,18-19,24H,3,6-7,10-11,16-17,20-21H2,1H3
InChIKeyCODHBAKWFSUVLW-UHFFFAOYSA-N
XLogP7.41
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine with MolForge

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Related Compounds

[13-cyclohexyl-10-(methylperoxymethyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-4-yl] trifluoromethanesulfonate
CID 88927705
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 58826579
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
13-cyclohexyl-N-[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 66795411
(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
CID 66795179
13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795175
3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 163507673
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 66795294
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine (CID 88586284) is 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine is COOCc1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OCc2ccccc2)ccc1-3.
What is the InChIKey of 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine?
The InChIKey is CODHBAKWFSUVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-33-36-21-23-12-14-26-28(18-23)32-16-17-34-29-19-25(35-20-22-8-4-2-5-9-22)13-15-27(29)31(32)30(26)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,18-19,24H,3,6-7,10-11,16-17,20-21H2,1H3.
What are the key properties of 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine?
13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine has a molecular weight of 483.61 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-10-(methylperoxymethyl)-3-phenylmethoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 88586284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).