(1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C37H29ClFN5O6 — CID 6639963

IUPAC(1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1ccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C37H29ClFN5O6/c1-50-31-16-7-21(19-30(31)45)32-27-17-18-41-35(48)42(26-5-3-2-4-6-26)36(49)44(41)29(27)20-28-33(46)43(40-25-14-12-24(39)13-15-25)34(47)37(28,32)22-8-10-23(38)11-9-22/h2-17,19,28-29,32,40,45H,18,20H2,1H3/t28-,29+,32-,37+/m0/s1
InChIKeyFSUJXVWMWMPNIP-CDIDLQOOSA-N
MW694.12 g/mol
LogP4.93
Rot. Bonds6

About (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639963) has the molecular formula C37H29ClFN5O6 and a molecular weight of 694.12 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639963
Molecular FormulaC37H29ClFN5O6
Molecular Weight694.12 g/mol
Exact Mass693.18
IUPAC Name(1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1ccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)cc1O
InChIInChI=1S/C37H29ClFN5O6/c1-50-31-16-7-21(19-30(31)45)32-27-17-18-41-35(48)42(26-5-3-2-4-6-26)36(49)44(41)29(27)20-28-33(46)43(40-25-14-12-24(39)13-15-25)34(47)37(28,32)22-8-10-23(38)11-9-22/h2-17,19,28-29,32,40,45H,18,20H2,1H3/t28-,29+,32-,37+/m0/s1
InChIKeyFSUJXVWMWMPNIP-CDIDLQOOSA-N
XLogP4.93
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.12
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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

11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(4-hydroxy-2,6-dimethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4130540
13-(2,4-dichloroanilino)-10-(3-hydroxy-4-methoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4069867
10-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4622991
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(3-fluoro-4-hydroxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640401
(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639866
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640422
10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4112092
(1R,10R,11S,15R)-10-(2-hydroxy-4-methoxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640131
10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3572896
methyl 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4179496
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3566187
(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-10-(2-hydroxy-5-methoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640371

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639963) is (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)cc1O.
What is the InChIKey of (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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 FSUJXVWMWMPNIP-CDIDLQOOSA-N. The full InChI is InChI=1S/C37H29ClFN5O6/c1-50-31-16-7-21(19-30(31)45)32-27-17-18-41-35(48)42(26-5-3-2-4-6-26)36(49)44(41)29(27)20-28-33(46)43(40-25-14-12-24(39)13-15-25)34(47)37(28,32)22-8-10-23(38)11-9-22/h2-17,19,28-29,32,40,45H,18,20H2,1H3/t28-,29+,32-,37+/m0/s1.
What are the key properties of (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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 694.12 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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 6639963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).