(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C34H23Cl2FN4O5 — CID 6639837

IUPAC(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(c2ccc(F)cc2)C(=O)[C@@]2(Cl)[C@@H](c3ccc4ccccc4c3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl
InChIInChI=1S/C34H23Cl2FN4O5/c35-33-18-26-24(16-17-38-31(45)40(32(46)41(26)38)21-7-2-1-3-8-21)27(25-15-10-19-6-4-5-9-23(19)28(25)42)34(33,36)30(44)39(29(33)43)22-13-11-20(37)12-14-22/h1-16,26-27,42H,17-18H2/t26-,27-,33-,34+/m1/s1
InChIKeyODCYLBLLHCTJMV-ABENWPRUSA-N
MW657.49 g/mol
LogP5.00
Rot. Bonds3

About (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639837) has the molecular formula C34H23Cl2FN4O5 and a molecular weight of 657.49 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639837
Molecular FormulaC34H23Cl2FN4O5
Molecular Weight657.49 g/mol
Exact Mass656.10
IUPAC Name(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(c2ccc(F)cc2)C(=O)[C@@]2(Cl)[C@@H](c3ccc4ccccc4c3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl
InChIInChI=1S/C34H23Cl2FN4O5/c35-33-18-26-24(16-17-38-31(45)40(32(46)41(26)38)21-7-2-1-3-8-21)27(25-15-10-19-6-4-5-9-23(19)28(25)42)34(33,36)30(44)39(29(33)43)22-13-11-20(37)12-14-22/h1-16,26-27,42H,17-18H2/t26-,27-,33-,34+/m1/s1
InChIKeyODCYLBLLHCTJMV-ABENWPRUSA-N
XLogP5.00
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone 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

(1R,10R,11S,15R)-11,15-dichloro-10-(3-fluoro-2-hydroxyphenyl)-13-(4-fluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639405
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639633
(1R,10R,11S,15R)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639432
(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639660
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640803
(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639648
13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3442065
(2R,3S,8R,10R)-2-(1-hydroxynaphthalen-2-yl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641418
(1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639418
4-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3421006
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647757
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639692

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639837) is (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.
What is the SMILES notation for (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1N(c2ccc(F)cc2)C(=O)[C@@]2(Cl)[C@@H](c3ccc4ccccc4c3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]12Cl.
What is the InChIKey of (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is ODCYLBLLHCTJMV-ABENWPRUSA-N. The full InChI is InChI=1S/C34H23Cl2FN4O5/c35-33-18-26-24(16-17-38-31(45)40(32(46)41(26)38)21-7-2-1-3-8-21)27(25-15-10-19-6-4-5-9-23(19)28(25)42)34(33,36)30(44)39(29(33)43)22-13-11-20(37)12-14-22/h1-16,26-27,42H,17-18H2/t26-,27-,33-,34+/m1/s1.
What are the key properties of (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 657.49 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).