(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

C31H23Cl2FN4O5 — CID 6639633

IUPAC(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
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C31H23Cl2FN4O5/c1-17-15-18(7-12-24(17)39)25-22-13-14-35-28(42)37(20-5-3-2-4-6-20)29(43)38(35)23(22)16-30(32)26(40)36(27(41)31(25,30)33)21-10-8-19(34)9-11-21/h2-13,15,23,25,39H,14,16H2,1H3/t23-,25+,30-,31+/m1/s1
InChIKeyOLHCVBWSICHVBR-SOCPKPSGSA-N
MW621.45 g/mol
LogP4.15
Rot. Bonds3

About (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

(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 (PubChem CID 6639633) has the molecular formula C31H23Cl2FN4O5 and a molecular weight of 621.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6639633
Molecular FormulaC31H23Cl2FN4O5
Molecular Weight621.45 g/mol
Exact Mass620.10
IUPAC Name(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
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)ccc1O
InChIInChI=1S/C31H23Cl2FN4O5/c1-17-15-18(7-12-24(17)39)25-22-13-14-35-28(42)37(20-5-3-2-4-6-20)29(43)38(35)23(22)16-30(32)26(40)36(27(41)31(25,30)33)21-10-8-19(34)9-11-21/h2-13,15,23,25,39H,14,16H2,1H3/t23-,25+,30-,31+/m1/s1
InChIKeyOLHCVBWSICHVBR-SOCPKPSGSA-N
XLogP4.15
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.45
LogP ≤ 54.15
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,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 with MolForge

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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-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
(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
(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
(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2,6-dimethoxyphenyl)-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 6639684
(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641490
11,15-dichloro-10-(3-chloro-4-hydroxy-5-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 4676484
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-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 6639456
(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,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639567
(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
3-[6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4607997

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)ccc1O.
What is the InChIKey of (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?
The InChIKey is OLHCVBWSICHVBR-SOCPKPSGSA-N. The full InChI is InChI=1S/C31H23Cl2FN4O5/c1-17-15-18(7-12-24(17)39)25-22-13-14-35-28(42)37(20-5-3-2-4-6-20)29(43)38(35)23(22)16-30(32)26(40)36(27(41)31(25,30)33)21-10-8-19(34)9-11-21/h2-13,15,23,25,39H,14,16H2,1H3/t23-,25+,30-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6639633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).