carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide

C53H58N4O8 — CID 159341054

IUPACcarbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide
SMILESCN(C)C(=O)C1Cn2c(c(C3CCCCC3)c3ccc(OC=O)cc32)-c2ccccc2O1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)C)Oc1ccccc1-3.O=C=O
InChIInChI=1S/C26H28N2O4.C26H30N2O2.CO2/c1-27(2)26(30)23-15-28-21-14-18(31-16-29)12-13-19(21)24(17-8-4-3-5-9-17)25(28)20-10-6-7-11-22(20)32-23;1-17-13-14-19-21(15-17)28-16-23(26(29)27(2)3)30-22-12-8-7-11-20(22)25(28)24(19)18-9-5-4-6-10-18;2-1-3/h6-7,10-14,16-17,23H,3-5,8-9,15H2,1-2H3;7-8,11-15,18,23H,4-6,9-10,16H2,1-3H3;
InChIKeyLGDKJPRMANVSMW-UHFFFAOYSA-N
MW879.07 g/mol
LogP9.67
Rot. Bonds6

About carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide

carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide (PubChem CID 159341054) has the molecular formula C53H58N4O8 and a molecular weight of 879.07 g/mol. Its IUPAC name is carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide.

Molecular Properties

Compound Namecarbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide
PubChem CID159341054
Molecular FormulaC53H58N4O8
Molecular Weight879.07 g/mol
Exact Mass878.43
IUPAC Namecarbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide
SMILESCN(C)C(=O)C1Cn2c(c(C3CCCCC3)c3ccc(OC=O)cc32)-c2ccccc2O1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)C)Oc1ccccc1-3.O=C=O
InChIInChI=1S/C26H28N2O4.C26H30N2O2.CO2/c1-27(2)26(30)23-15-28-21-14-18(31-16-29)12-13-19(21)24(17-8-4-3-5-9-17)25(28)20-10-6-7-11-22(20)32-23;1-17-13-14-19-21(15-17)28-16-23(26(29)27(2)3)30-22-12-8-7-11-20(22)25(28)24(19)18-9-5-4-6-10-18;2-1-3/h6-7,10-14,16-17,23H,3-5,8-9,15H2,1-2H3;7-8,11-15,18,23H,4-6,9-10,16H2,1-3H3;
InChIKeyLGDKJPRMANVSMW-UHFFFAOYSA-N
XLogP9.67
TPSA129.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide with MolForge

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Related Compounds

methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
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
19-cyclohexyl-10-[methyl-[2-(methylamino)ethyl]amino]-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 50994521
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 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 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
19-cyclohexyl-9,15-dimethyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene
CID 66801491
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
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
tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate
CID 91446770
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557
tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
CID 157255238

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide?
The IUPAC name of carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide (CID 159341054) is carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide.
What is the SMILES notation for carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide?
The canonical SMILES for carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide is CN(C)C(=O)C1Cn2c(c(C3CCCCC3)c3ccc(OC=O)cc32)-c2ccccc2O1.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N(C)C)Oc1ccccc1-3.O=C=O.
What is the InChIKey of carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide?
The InChIKey is LGDKJPRMANVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4.C26H30N2O2.CO2/c1-27(2)26(30)23-15-28-21-14-18(31-16-29)12-13-19(21)24(17-8-4-3-5-9-17)25(28)20-10-6-7-11-22(20)32-23;1-17-13-14-19-21(15-17)28-16-23(26(29)27(2)3)30-22-12-8-7-11-20(22)25(28)24(19)18-9-5-4-6-10-18;2-1-3/h6-7,10-14,16-17,23H,3-5,8-9,15H2,1-2H3;7-8,11-15,18,23H,4-6,9-10,16H2,1-3H3;.
What are the key properties of carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide?
carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide has a molecular weight of 879.07 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide is sourced from PubChem (CID 159341054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).