(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C36H28Cl2N2O4 — CID 124719411

IUPAC(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(Cl)c7)C(=O)[C@@H]6[C@H]54)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C36H28Cl2N2O4/c1-17-8-10-20(14-26(17)37)39-33(41)25-16-24(19-6-4-3-5-7-19)28-22-12-13-23(29(28)32(25)36(39)44)31-30(22)34(42)40(35(31)43)21-11-9-18(2)27(38)15-21/h3-15,22-23,25,29-32H,16H2,1-2H3/t22-,23-,25-,29+,30-,31+,32+/m1/s1
InChIKeyHBPYFEDUIBVUNN-FYYWNGOWSA-N
MW623.54 g/mol
LogP6.81
Rot. Bonds3

About (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 124719411) has the molecular formula C36H28Cl2N2O4 and a molecular weight of 623.54 g/mol. Its IUPAC name is (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID124719411
Molecular FormulaC36H28Cl2N2O4
Molecular Weight623.54 g/mol
Exact Mass622.14
IUPAC Name(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(Cl)c7)C(=O)[C@@H]6[C@H]54)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C36H28Cl2N2O4/c1-17-8-10-20(14-26(17)37)39-33(41)25-16-24(19-6-4-3-5-7-19)28-22-12-13-23(29(28)32(25)36(39)44)31-30(22)34(42)40(35(31)43)21-11-9-18(2)27(38)15-21/h3-15,22-23,25,29-32H,16H2,1-2H3/t22-,23-,25-,29+,30-,31+,32+/m1/s1
InChIKeyHBPYFEDUIBVUNN-FYYWNGOWSA-N
XLogP6.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone with MolForge

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Related Compounds

(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3,4-dimethylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124822712
(1S,2R,3S,7S,11R,12R,16R)-5,14-bis(3-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 98090258
5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 3607857
(1S,2R,3R,7R,11S,12R,16R)-5,14-dinaphthalen-2-yl-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 98050390
(1R,2R,3S,7S,11R,12R,16S)-5,14-bis(4-methoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99734377
(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 99723793
(1R,2S,3S,7R,11S,12R,16S)-5,14-bis(3-nitrophenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
CID 124724162
(3aR,4R,7S,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99641496
(3aR,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129441317
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98141193
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The IUPAC name of (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 124719411) is (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.
What is the SMILES notation for (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The canonical SMILES for (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(C)c(Cl)c7)C(=O)[C@@H]6[C@H]54)[C@H]3C2=O)cc1Cl.
What is the InChIKey of (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The InChIKey is HBPYFEDUIBVUNN-FYYWNGOWSA-N. The full InChI is InChI=1S/C36H28Cl2N2O4/c1-17-8-10-20(14-26(17)37)39-33(41)25-16-24(19-6-4-3-5-7-19)28-22-12-13-23(29(28)32(25)36(39)44)31-30(22)34(42)40(35(31)43)21-11-9-18(2)27(38)15-21/h3-15,22-23,25,29-32H,16H2,1-2H3/t22-,23-,25-,29+,30-,31+,32+/m1/s1.
What are the key properties of (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
(1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 623.54 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,11S,12R,16S)-5,14-bis(3-chloro-4-methylphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 124719411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).