(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C31H22BrCl2F3N6O5 — CID 6639905

IUPAC(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3O)C1=CC2
InChIInChI=1S/C31H22BrCl2F3N6O5/c1-40-28(47)41-9-8-18-22(43(41)29(40)48)12-20-26(45)42(39-25-21(34)10-15(13-38-25)31(35,36)37)27(46)30(20,14-2-5-17(33)6-3-14)24(18)19-11-16(32)4-7-23(19)44/h2-8,10-11,13,20,22,24,44H,9,12H2,1H3,(H,38,39)/t20-,22+,24+,30+/m0/s1
InChIKeyBSAOWKMAIFUYJZ-DDDZFXBHSA-N
MW766.36 g/mol
LogP5.16
Rot. Bonds4

About (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639905) has the molecular formula C31H22BrCl2F3N6O5 and a molecular weight of 766.36 g/mol. Its IUPAC name is (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6639905
Molecular FormulaC31H22BrCl2F3N6O5
Molecular Weight766.36 g/mol
Exact Mass764.02
IUPAC Name(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3O)C1=CC2
InChIInChI=1S/C31H22BrCl2F3N6O5/c1-40-28(47)41-9-8-18-22(43(41)29(40)48)12-20-26(45)42(39-25-21(34)10-15(13-38-25)31(35,36)37)27(46)30(20,14-2-5-17(33)6-3-14)24(18)19-11-16(32)4-7-23(19)44/h2-8,10-11,13,20,22,24,44H,9,12H2,1H3,(H,38,39)/t20-,22+,24+,30+/m0/s1
InChIKeyBSAOWKMAIFUYJZ-DDDZFXBHSA-N
XLogP5.16
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.36
LogP ≤ 55.16
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,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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

6-(5-bromo-2-hydroxyphenyl)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4128989
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4610403
(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639948
2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4082960
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648632
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648634
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6648636
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4227458
6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4546982
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640142
11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4694249
(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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639905) is (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3O)C1=CC2.
What is the InChIKey of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is BSAOWKMAIFUYJZ-DDDZFXBHSA-N. The full InChI is InChI=1S/C31H22BrCl2F3N6O5/c1-40-28(47)41-9-8-18-22(43(41)29(40)48)12-20-26(45)42(39-25-21(34)10-15(13-38-25)31(35,36)37)27(46)30(20,14-2-5-17(33)6-3-14)24(18)19-11-16(32)4-7-23(19)44/h2-8,10-11,13,20,22,24,44H,9,12H2,1H3,(H,38,39)/t20-,22+,24+,30+/m0/s1.
What are the key properties of (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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 766.36 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-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 6639905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).