(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C30H20Cl2N2O4 — CID 124766453

IUPAC(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31
InChIInChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H/t21?,22-,23-,24+,25+,30?/m1/s1
InChIKeyCCBGQADYLXJOKE-PQUSFJFASA-N
MW543.41 g/mol
LogP5.04
Rot. Bonds3

About (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 124766453) has the molecular formula C30H20Cl2N2O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID124766453
Molecular FormulaC30H20Cl2N2O4
Molecular Weight543.41 g/mol
Exact Mass542.08
IUPAC Name(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESO=C1[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31
InChIInChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H/t21?,22-,23-,24+,25+,30?/m1/s1
InChIKeyCCBGQADYLXJOKE-PQUSFJFASA-N
XLogP5.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 55.04
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 (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Related Compounds

(2R,6S,8R,12S)-4,10-bis(3-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 95241365
N-hydroxy-3-[(2S,6S,8R,12S)-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163122514
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
(2R,6R,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766623
(2S,6S,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99719412
(2S,6R,8S,12S)-4,10-bis(4-nitrophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 11946732
(2S,6S,8S,12S)-4,10-bis(4-ethoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163121815
(6R,8S,12S)-4,10-bis(4-butoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162811627
N-hydroxy-2-[10-[2-[hydroxy(oxido)azaniumyl]phenyl]-3,5,9,11-tetraoxo-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzeneamine oxide
CID 163174534
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
(1R,2R,6R,7R)-4-(3-chlorophenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124908986

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 124766453) is (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.
What is the SMILES notation for (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is O=C1[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31.
What is the InChIKey of (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is CCBGQADYLXJOKE-PQUSFJFASA-N. The full InChI is InChI=1S/C30H20Cl2N2O4/c31-17-8-4-10-19(14-17)33-26(35)22-21-12-13-30(24(22)28(33)37,16-6-2-1-3-7-16)25-23(21)27(36)34(29(25)38)20-11-5-9-18(32)15-20/h1-15,21-25H/t21?,22-,23-,24+,25+,30?/m1/s1.
What are the key properties of (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 543.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R,12R)-4,10-bis(3-chlorophenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 124766453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).