methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate

C25H25NO4 — CID 86640307

IUPACmethyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C=O)Oc1ccccc1-3
InChIInChI=1S/C25H25NO4/c1-29-25(28)17-11-12-19-21(13-17)26-14-18(15-27)30-22-10-6-5-9-20(22)24(26)23(19)16-7-3-2-4-8-16/h5-6,9-13,15-16,18H,2-4,7-8,14H2,1H3
InChIKeyXCYBJBFPQZYOIR-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.10
Rot. Bonds3

About methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate

methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 86640307) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
PubChem CID86640307
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namemethyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C=O)Oc1ccccc1-3
InChIInChI=1S/C25H25NO4/c1-29-25(28)17-11-12-19-21(13-17)26-14-18(15-27)30-22-10-6-5-9-20(22)24(26)23(19)16-7-3-2-4-8-16/h5-6,9-13,15-16,18H,2-4,7-8,14H2,1H3
InChIKeyXCYBJBFPQZYOIR-UHFFFAOYSA-N
XLogP5.10
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
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
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-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 68507210
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
methyl 19-cyclohexyl-10-hydroxy-10-prop-2-enyl-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 68788134
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
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
19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994448
methyl (10S)-10-[(1-benzylpyrrolidin-2-yl)methoxy]-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 67344945

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 86640307) is methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C=O)Oc1ccccc1-3.
What is the InChIKey of methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate?
The InChIKey is XCYBJBFPQZYOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-29-25(28)17-11-12-19-21(13-17)26-14-18(15-27)30-22-10-6-5-9-20(22)24(26)23(19)16-7-3-2-4-8-16/h5-6,9-13,15-16,18H,2-4,7-8,14H2,1H3.
What are the key properties of methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate?
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 86640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).