(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

C33H28ClFN4O6 — CID 6640586

IUPAC(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]3(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C1=CC2
InChIInChI=1S/C33H28ClFN4O6/c1-33-23(29(41)38(30(33)42)19-8-11-25(35)24(34)14-19)16-26-21(12-13-37-31(43)36(2)32(44)39(26)37)28(33)22-10-9-20(15-27(22)40)45-17-18-6-4-3-5-7-18/h3-12,14-15,23,26,28,40H,13,16-17H2,1-2H3/t23-,26+,28+,33+/m0/s1
InChIKeyXRKQBGWFHQGQFS-FJDQYCMMSA-N
MW631.06 g/mol
LogP4.29
Rot. Bonds5

About (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

(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 (PubChem CID 6640586) has the molecular formula C33H28ClFN4O6 and a molecular weight of 631.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640586
Molecular FormulaC33H28ClFN4O6
Molecular Weight631.06 g/mol
Exact Mass630.17
IUPAC Name(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]3(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C1=CC2
InChIInChI=1S/C33H28ClFN4O6/c1-33-23(29(41)38(30(33)42)19-8-11-25(35)24(34)14-19)16-26-21(12-13-37-31(43)36(2)32(44)39(26)37)28(33)22-10-9-20(15-27(22)40)45-17-18-6-4-3-5-7-18/h3-12,14-15,23,26,28,40H,13,16-17H2,1-2H3/t23-,26+,28+,33+/m0/s1
InChIKeyXRKQBGWFHQGQFS-FJDQYCMMSA-N
XLogP4.29
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.06
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-(2-chloro-4-hydroxyphenyl)-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 6640641
(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
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641105
(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,10R,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-[2-(2-hydroxyethoxy)phenyl]-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 6640776
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-13-(3-chloro-4-fluorophenyl)-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 6640524
13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
(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
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641226
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3595908

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)n2n(c1=O)[C@@H]1C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]3(C)[C@@H](c3ccc(OCc4ccccc4)cc3O)C1=CC2.
What is the InChIKey of (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?
The InChIKey is XRKQBGWFHQGQFS-FJDQYCMMSA-N. The full InChI is InChI=1S/C33H28ClFN4O6/c1-33-23(29(41)38(30(33)42)19-8-11-25(35)24(34)14-19)16-26-21(12-13-37-31(43)36(2)32(44)39(26)37)28(33)22-10-9-20(15-27(22)40)45-17-18-6-4-3-5-7-18/h3-12,14-15,23,26,28,40H,13,16-17H2,1-2H3/t23-,26+,28+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.06 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).