2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

C30H11Cl3F10N2O4 — CID 129274373

IUPAC2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1c2c(Cl)cc3c4c(c(Cl)c(Cl)c(c24)C(=O)N1CCc1c(F)c(F)c(F)c(F)c1F)C(O)N(CCc1c(F)c(F)c(F)c(F)c1F)C3=O
InChIInChI=1S/C30H11Cl3F10N2O4/c31-9-5-8-10-12-11(9)28(47)45(4-2-7-19(36)23(40)26(43)24(41)20(7)37)30(49)14(12)16(33)15(32)13(10)29(48)44(27(8)46)3-1-6-17(34)21(38)25(42)22(39)18(6)35/h5,29,48H,1-4H2
InChIKeyZZORBSAODDQLRY-UHFFFAOYSA-N
MW759.77 g/mol
LogP7.72
Rot. Bonds6

About 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (PubChem CID 129274373) has the molecular formula C30H11Cl3F10N2O4 and a molecular weight of 759.77 g/mol. Its IUPAC name is 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.

Molecular Properties

Compound Name2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
PubChem CID129274373
Molecular FormulaC30H11Cl3F10N2O4
Molecular Weight759.77 g/mol
Exact Mass757.96
IUPAC Name2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESO=C1c2c(Cl)cc3c4c(c(Cl)c(Cl)c(c24)C(=O)N1CCc1c(F)c(F)c(F)c(F)c1F)C(O)N(CCc1c(F)c(F)c(F)c(F)c1F)C3=O
InChIInChI=1S/C30H11Cl3F10N2O4/c31-9-5-8-10-12-11(9)28(47)45(4-2-7-19(36)23(40)26(43)24(41)20(7)37)30(49)14(12)16(33)15(32)13(10)29(48)44(27(8)46)3-1-6-17(34)21(38)25(42)22(39)18(6)35/h5,29,48H,1-4H2
InChIKeyZZORBSAODDQLRY-UHFFFAOYSA-N
XLogP7.72
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,9-Dichloro-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 57996066
2,10-Dichloro-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 57996074
2,3,9-Trichloro-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 57996086
2,3,9,10-Tetrachloro-14-hydroxy-6,13-bis(2,3,4,5,6-pentafluorophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
CID 129274385
11,14,22,26-Tetrachloro-19-hydroxy-7,18-bis(2,3,4,5,6-pentafluorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
CID 138752121
11,14,22,26-Tetrafluoro-19-hydroxy-7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17-trione
CID 148891967
2-[(3,4-Dichlorophenyl)methyl]-6-fluoro-7-(hydroxymethyl)-3,4-dihydroisoquinolin-1-one
CID 166572584
2-[2-[2-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364477
2-[2-[4-(3,4-dichlorophenyl)piperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364553
2-[2-[4-(3,4-dichlorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364579
2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 21454996
2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 21454997

Frequently Asked Questions

What is the IUPAC name of 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The IUPAC name of 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (CID 129274373) is 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.
What is the SMILES notation for 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The canonical SMILES for 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is O=C1c2c(Cl)cc3c4c(c(Cl)c(Cl)c(c24)C(=O)N1CCc1c(F)c(F)c(F)c(F)c1F)C(O)N(CCc1c(F)c(F)c(F)c(F)c1F)C3=O.
What is the InChIKey of 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The InChIKey is ZZORBSAODDQLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H11Cl3F10N2O4/c31-9-5-8-10-12-11(9)28(47)45(4-2-7-19(36)23(40)26(43)24(41)20(7)37)30(49)14(12)16(33)15(32)13(10)29(48)44(27(8)46)3-1-6-17(34)21(38)25(42)22(39)18(6)35/h5,29,48H,1-4H2.
What are the key properties of 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione has a molecular weight of 759.77 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9-trichloro-14-hydroxy-6,13-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is sourced from PubChem (CID 129274373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).