bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane

C99H97Cl4FN8O5 — CID 159421482

IUPACbis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane
SMILESC.CC.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCCC1F.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H22ClFN2O.C24H23ClN2O2.2C24H21ClN2O.C2H6.CH4/c25-23-10-9-15(13-27-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-28(24(19)29)22-8-4-3-7-21(22)26;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*25-23-11-10-16(14-26-23)12-17-13-21-22(20-9-5-4-8-19(17)20)15-27(24(21)28)18-6-2-1-3-7-18;1-2;/h1-2,5-6,9-10,12-13,21-22H,3-4,7-8,11,14H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*2,4-6,8-11,13-14,18H,1,3,7,12,15H2;1-2H3;1H4/t21?,22-;21-,22-;;;;/m00..../s1
InChIKeyLPVAKLOBXRTVEX-PYFKIYNPSA-N
MW1639.73 g/mol
LogP23.20
Rot. Bonds12

About bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane

bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane (PubChem CID 159421482) has the molecular formula C99H97Cl4FN8O5 and a molecular weight of 1639.73 g/mol. Its IUPAC name is bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane.

Molecular Properties

Compound Namebis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane
PubChem CID159421482
Molecular FormulaC99H97Cl4FN8O5
Molecular Weight1639.73 g/mol
Exact Mass1636.63
IUPAC Namebis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane
SMILESC.CC.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCCC1F.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H22ClFN2O.C24H23ClN2O2.2C24H21ClN2O.C2H6.CH4/c25-23-10-9-15(13-27-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-28(24(19)29)22-8-4-3-7-21(22)26;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*25-23-11-10-16(14-26-23)12-17-13-21-22(20-9-5-4-8-19(17)20)15-27(24(21)28)18-6-2-1-3-7-18;1-2;/h1-2,5-6,9-10,12-13,21-22H,3-4,7-8,11,14H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*2,4-6,8-11,13-14,18H,1,3,7,12,15H2;1-2H3;1H4/t21?,22-;21-,22-;;;;/m00..../s1
InChIKeyLPVAKLOBXRTVEX-PYFKIYNPSA-N
XLogP23.20
TPSA153.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001639.73
LogP ≤ 523.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane 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

5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 56643784
5-[(6-chloropyridin-3-yl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydro-3H-benzo[e]isoindol-3-one
CID 86682401
5-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 144306434
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 157433390
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856
2-[8-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-5-[(6-chloro-3-pyridinyl)methyl]-7-oxo-9H-pyrrolo[3,4-h]quinolin-9-yl]acetaldehyde;bis(5-[(6-chloro-3-pyridinyl)methyl]-9-[2-(dimethylamino)ethyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9H-pyrrolo[3,4-h]quinolin-7-one);methane
CID 158082754
zinc;carbanide;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one)
CID 158287074
5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-(pyridin-3-ylmethyl)-1H-benzo[e]isoindol-3-one)
CID 158586518
zinc;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(5-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]pyridine-2-carbonitrile);palladium;tetrakis(triphenylphosphane);dicyanide
CID 159272258
4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile)
CID 160852507
5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;bis(2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one);methane;morpholine
CID 161881402

Frequently Asked Questions

What is the IUPAC name of bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane?
The IUPAC name of bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane (CID 159421482) is bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane.
What is the SMILES notation for bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane?
The canonical SMILES for bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane is C.CC.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1C=CCCC1.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCCC1F.O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane?
The InChIKey is LPVAKLOBXRTVEX-PYFKIYNPSA-N. The full InChI is InChI=1S/C24H22ClFN2O.C24H23ClN2O2.2C24H21ClN2O.C2H6.CH4/c25-23-10-9-15(13-27-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-28(24(19)29)22-8-4-3-7-21(22)26;25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28;2*25-23-11-10-16(14-26-23)12-17-13-21-22(20-9-5-4-8-19(17)20)15-27(24(21)28)18-6-2-1-3-7-18;1-2;/h1-2,5-6,9-10,12-13,21-22H,3-4,7-8,11,14H2;1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2;2*2,4-6,8-11,13-14,18H,1,3,7,12,15H2;1-2H3;1H4/t21?,22-;21-,22-;;;;/m00..../s1.
What are the key properties of bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane?
bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane has a molecular weight of 1639.73 g/mol, XLogP of 23.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[(6-chloro-3-pyridinyl)methyl]-2-cyclohex-2-en-1-yl-1H-benzo[e]isoindol-3-one);5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S)-2-fluorocyclohexyl]-1H-benzo[e]isoindol-3-one;5-[(6-chloro-3-pyridinyl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one;ethane;methane is sourced from PubChem (CID 159421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).