(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

C31H23Cl2FN4O5 — CID 6640641

IUPAC(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
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(O)cc1Cl
InChIInChI=1S/C31H23Cl2FN4O5/c1-31-21(27(40)36(28(31)41)17-7-10-24(34)23(33)13-17)15-25-20(26(31)19-9-8-18(39)14-22(19)32)11-12-35-29(42)37(30(43)38(25)35)16-5-3-2-4-6-16/h2-11,13-14,21,25-26,39H,12,15H2,1H3/t21-,25+,26-,31+/m0/s1
InChIKeyBEUXUASZMDCBLE-MSSHVVPBSA-N
MW621.45 g/mol
LogP4.82
Rot. Bonds3

About (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

(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 (PubChem CID 6640641) has the molecular formula C31H23Cl2FN4O5 and a molecular weight of 621.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640641
Molecular FormulaC31H23Cl2FN4O5
Molecular Weight621.45 g/mol
Exact Mass620.10
IUPAC Name(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
SMILESC[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(O)cc1Cl
InChIInChI=1S/C31H23Cl2FN4O5/c1-31-21(27(40)36(28(31)41)17-7-10-24(34)23(33)13-17)15-25-20(26(31)19-9-8-18(39)14-22(19)32)11-12-35-29(42)37(30(43)38(25)35)16-5-3-2-4-6-16/h2-11,13-14,21,25-26,39H,12,15H2,1H3/t21-,25+,26-,31+/m0/s1
InChIKeyBEUXUASZMDCBLE-MSSHVVPBSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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)-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
(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,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,10S,11S,15R)-10-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640656
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,10R,11S,15R)-10-(6-hydroxy-4H-chromen-3-yl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640818
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657884
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]1C[C@@H]1C(=CCn3c(=O)n(-c4ccccc4)c(=O)n31)[C@@H]2c1ccc(O)cc1Cl.
What is the InChIKey of (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?
The InChIKey is BEUXUASZMDCBLE-MSSHVVPBSA-N. The full InChI is InChI=1S/C31H23Cl2FN4O5/c1-31-21(27(40)36(28(31)41)17-7-10-24(34)23(33)13-17)15-25-20(26(31)19-9-8-18(39)14-22(19)32)11-12-35-29(42)37(30(43)38(25)35)16-5-3-2-4-6-16/h2-11,13-14,21,25-26,39H,12,15H2,1H3/t21-,25+,26-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.45 g/mol, XLogP of 4.82, 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)-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 is sourced from PubChem (CID 6640641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).