(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

C35H26ClFN4O5 — CID 6640803

IUPAC(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
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]2c1ccc2ccccc2c1O
InChIInChI=1S/C35H26ClFN4O5/c1-35-25(31(43)39(32(35)44)21-12-14-27(37)26(36)17-21)18-28-23(29(35)24-13-11-19-7-5-6-10-22(19)30(24)42)15-16-38-33(45)40(34(46)41(28)38)20-8-3-2-4-9-20/h2-15,17,25,28-29,42H,16,18H2,1H3/t25-,28+,29+,35+/m0/s1
InChIKeyVLALYPYIEYDLFP-NQLORTQGSA-N
MW637.07 g/mol
LogP5.32
Rot. Bonds3

About (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

(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 (PubChem CID 6640803) has the molecular formula C35H26ClFN4O5 and a molecular weight of 637.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640803
Molecular FormulaC35H26ClFN4O5
Molecular Weight637.07 g/mol
Exact Mass636.16
IUPAC Name(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
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]2c1ccc2ccccc2c1O
InChIInChI=1S/C35H26ClFN4O5/c1-35-25(31(43)39(32(35)44)21-12-14-27(37)26(36)17-21)18-28-23(29(35)24-13-11-19-7-5-6-10-22(19)30(24)42)15-16-38-33(45)40(34(46)41(28)38)20-8-3-2-4-9-20/h2-15,17,25,28-29,42H,16,18H2,1H3/t25-,28+,29+,35+/m0/s1
InChIKeyVLALYPYIEYDLFP-NQLORTQGSA-N
XLogP5.32
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 55.32
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,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 with MolForge

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Related Compounds

(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,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)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640804
(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-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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659976
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6659991
10-(3-ethoxy-2-hydroxyphenyl)-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 3669484
(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
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6659971

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]2c1ccc2ccccc2c1O.
What is the InChIKey of (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?
The InChIKey is VLALYPYIEYDLFP-NQLORTQGSA-N. The full InChI is InChI=1S/C35H26ClFN4O5/c1-35-25(31(43)39(32(35)44)21-12-14-27(37)26(36)17-21)18-28-23(29(35)24-13-11-19-7-5-6-10-22(19)30(24)42)15-16-38-33(45)40(34(46)41(28)38)20-8-3-2-4-9-20/h2-15,17,25,28-29,42H,16,18H2,1H3/t25-,28+,29+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.07 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).