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

C27H23ClFIN4O6 — CID 6640721

IUPAC(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)cc(I)c1O
InChIInChI=1S/C27H23ClFIN4O6/c1-27-15(23(36)33(24(27)37)13-4-5-17(29)16(28)10-13)11-19-14(6-7-32-25(38)31(2)26(39)34(19)32)21(27)12-8-18(30)22(35)20(9-12)40-3/h4-6,8-10,15,19,21,35H,7,11H2,1-3H3/t15-,19+,21-,27+/m0/s1
InChIKeyDGGKFXPQBVROFZ-IFGOKJRGSA-N
MW680.86 g/mol
LogP3.32
Rot. Bonds3

About (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640721) has the molecular formula C27H23ClFIN4O6 and a molecular weight of 680.86 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640721
Molecular FormulaC27H23ClFIN4O6
Molecular Weight680.86 g/mol
Exact Mass680.03
IUPAC Name(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)cc(I)c1O
InChIInChI=1S/C27H23ClFIN4O6/c1-27-15(23(36)33(24(27)37)13-4-5-17(29)16(28)10-13)11-19-14(6-7-32-25(38)31(2)26(39)34(19)32)21(27)12-8-18(30)22(35)20(9-12)40-3/h4-6,8-10,15,19,21,35H,7,11H2,1-3H3/t15-,19+,21-,27+/m0/s1
InChIKeyDGGKFXPQBVROFZ-IFGOKJRGSA-N
XLogP3.32
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.86
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640487
(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(3-ethoxy-4-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640676
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,11-dimethyl-13-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640691
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658950
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640775
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658939
6-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 3402361
(1R,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640586
3-[8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 5000508
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6658972
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3689058
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658722

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640721) is (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)cc(I)c1O.
What is the InChIKey of (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is DGGKFXPQBVROFZ-IFGOKJRGSA-N. The full InChI is InChI=1S/C27H23ClFIN4O6/c1-27-15(23(36)33(24(27)37)13-4-5-17(29)16(28)10-13)11-19-14(6-7-32-25(38)31(2)26(39)34(19)32)21(27)12-8-18(30)22(35)20(9-12)40-3/h4-6,8-10,15,19,21,35H,7,11H2,1-3H3/t15-,19+,21-,27+/m0/s1.
What are the key properties of (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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 680.86 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(4-hydroxy-3-iodo-5-methoxyphenyl)-4,11-dimethyl-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 6640721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).