bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone

C62H69Cl3N6O8 — CID 161014550

IUPACbis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)N(CC(=O)N1CCCCC1)c1cc(Cl)ccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)Nc1cc(Cl)ccc1-3.O=C(CCl)N1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C30H34ClN3O2.C23H23ClN2O.C7H12ClNO.2CO2/c1-20-10-12-23-25(16-20)34-19-28(36)33(18-27(35)32-14-6-3-7-15-32)26-17-22(31)11-13-24(26)30(34)29(23)21-8-4-2-5-9-21;1-14-7-9-18-20(11-14)26-13-21(27)25-19-12-16(24)8-10-17(19)23(26)22(18)15-5-3-2-4-6-15;8-6-7(10)9-4-2-1-3-5-9;2*2-1-3/h10-13,16-17,21H,2-9,14-15,18-19H2,1H3;7-12,15H,2-6,13H2,1H3,(H,25,27);1-6H2;;
InChIKeyTXOBVFYKPZEFIZ-UHFFFAOYSA-N
MW1132.63 g/mol
LogP13.02
Rot. Bonds5

About bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone

bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone (PubChem CID 161014550) has the molecular formula C62H69Cl3N6O8 and a molecular weight of 1132.63 g/mol. Its IUPAC name is bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone.

Molecular Properties

Compound Namebis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone
PubChem CID161014550
Molecular FormulaC62H69Cl3N6O8
Molecular Weight1132.63 g/mol
Exact Mass1130.42
IUPAC Namebis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone
SMILESCc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)N(CC(=O)N1CCCCC1)c1cc(Cl)ccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)Nc1cc(Cl)ccc1-3.O=C(CCl)N1CCCCC1.O=C=O.O=C=O
InChIInChI=1S/C30H34ClN3O2.C23H23ClN2O.C7H12ClNO.2CO2/c1-20-10-12-23-25(16-20)34-19-28(36)33(18-27(35)32-14-6-3-7-15-32)26-17-22(31)11-13-24(26)30(34)29(23)21-8-4-2-5-9-21;1-14-7-9-18-20(11-14)26-13-21(27)25-19-12-16(24)8-10-17(19)23(26)22(18)15-5-3-2-4-6-15;8-6-7(10)9-4-2-1-3-5-9;2*2-1-3/h10-13,16-17,21H,2-9,14-15,18-19H2,1H3;7-12,15H,2-6,13H2,1H3,(H,25,27);1-6H2;;
InChIKeyTXOBVFYKPZEFIZ-UHFFFAOYSA-N
XLogP13.02
TPSA168.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.63
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone?
The IUPAC name of bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone (CID 161014550) is bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone.
What is the SMILES notation for bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone?
The canonical SMILES for bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone is Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)N(CC(=O)N1CCCCC1)c1cc(Cl)ccc1-3.Cc1ccc2c(C3CCCCC3)c3n(c2c1)CC(=O)Nc1cc(Cl)ccc1-3.O=C(CCl)N1CCCCC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone?
The InChIKey is TXOBVFYKPZEFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2.C23H23ClN2O.C7H12ClNO.2CO2/c1-20-10-12-23-25(16-20)34-19-28(36)33(18-27(35)32-14-6-3-7-15-32)26-17-22(31)11-13-24(26)30(34)29(23)21-8-4-2-5-9-21;1-14-7-9-18-20(11-14)26-13-21(27)25-19-12-16(24)8-10-17(19)23(26)22(18)15-5-3-2-4-6-15;8-6-7(10)9-4-2-1-3-5-9;2*2-1-3/h10-13,16-17,21H,2-9,14-15,18-19H2,1H3;7-12,15H,2-6,13H2,1H3,(H,25,27);1-6H2;;.
What are the key properties of bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone?
bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone has a molecular weight of 1132.63 g/mol, XLogP of 13.02, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone is sourced from PubChem (CID 161014550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).