methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene

C31H33NO4 — CID 143093557

IUPACmethyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(O)ccc1-3.Cc1ccccc1
InChIInChI=1S/C24H25NO4.C7H8/c1-28-24(27)16-7-9-18-20(13-16)25-11-12-29-21-14-17(26)8-10-19(21)23(25)22(18)15-5-3-2-4-6-15;1-7-5-3-2-4-6-7/h7-10,13-15,26H,2-6,11-12H2,1H3;2-6H,1H3
InChIKeyADHVSPSHUKBXDE-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.24
Rot. Bonds2

About methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene

methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene (PubChem CID 143093557) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
PubChem CID143093557
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Namemethyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(O)ccc1-3.Cc1ccccc1
InChIInChI=1S/C24H25NO4.C7H8/c1-28-24(27)16-7-9-18-20(13-16)25-11-12-29-21-14-17(26)8-10-19(21)23(25)22(18)15-5-3-2-4-6-15;1-7-5-3-2-4-6-7/h7-10,13-15,26H,2-6,11-12H2,1H3;2-6H,1H3
InChIKeyADHVSPSHUKBXDE-UHFFFAOYSA-N
XLogP7.24
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl (10S)-19-cyclohexyl-10-hydroxy-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 66674899
methyl (10R)-10-amino-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 50994751
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-indole-5-carboxylate
CID 123584628
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
(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
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
methyl (3S)-2-(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 66795292
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene?
The IUPAC name of methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene (CID 143093557) is methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene.
What is the SMILES notation for methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene?
The canonical SMILES for methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(O)ccc1-3.Cc1ccccc1.
What is the InChIKey of methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene?
The InChIKey is ADHVSPSHUKBXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.C7H8/c1-28-24(27)16-7-9-18-20(13-16)25-11-12-29-21-14-17(26)8-10-19(21)23(25)22(18)15-5-3-2-4-6-15;1-7-5-3-2-4-6-7/h7-10,13-15,26H,2-6,11-12H2,1H3;2-6H,1H3.
What are the key properties of methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene?
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene has a molecular weight of 483.61 g/mol, XLogP of 7.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene is sourced from PubChem (CID 143093557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).