(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

C26H20Br2N2O4 — CID 11945249

IUPAC(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12
InChIInChI=1S/C26H20Br2N2O4/c1-12-11-26(2)20-18(22(31)29(24(20)33)15-9-5-3-7-13(15)27)17(12)19-21(26)25(34)30(23(19)32)16-10-6-4-8-14(16)28/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21+,26?
InChIKeyCBOGQPVYJFYQAS-JRDNIAHHSA-N
MW584.26 g/mol
LogP4.72
Rot. Bonds2

About (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone

(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 11945249) has the molecular formula C26H20Br2N2O4 and a molecular weight of 584.26 g/mol. Its IUPAC name is (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone.

Molecular Properties

Compound Name(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID11945249
Molecular FormulaC26H20Br2N2O4
Molecular Weight584.26 g/mol
Exact Mass581.98
IUPAC Name(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCC1=CC2(C)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12
InChIInChI=1S/C26H20Br2N2O4/c1-12-11-26(2)20-18(22(31)29(24(20)33)15-9-5-3-7-13(15)27)17(12)19-21(26)25(34)30(23(19)32)16-10-6-4-8-14(16)28/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21+,26?
InChIKeyCBOGQPVYJFYQAS-JRDNIAHHSA-N
XLogP4.72
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 54.72
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,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-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,8S,12R)-4,10-bis(2-bromo-4-methylphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 163123067
(2R,6R,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985546
(2R,6S,8R,12R)-4,10-bis(2-ethoxyphenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 162985544
ethyl (2S,6S,8S,12R)-4,10-bis(2-bromophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 124766611
(2S,6R,8S,12R)-4,10-bis(3,5-dichlorophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 98105594
(2S,6S,8R,12S)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97292252
(2S,6S,8S,12R)-1,14-dimethyl-4,10-bis[4-(trifluoromethoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 99935340
(1R,2R,6S,7R)-4-(2-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98124773
(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163148165
(1S,2S,6R,7S)-4-(2-bromophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198956
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(1S,2R,6R,7S)-4-(2-bromophenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124909059

Frequently Asked Questions

What is the IUPAC name of (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The IUPAC name of (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 11945249) is (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-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,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The canonical SMILES for (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is CC1=CC2(C)[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12.
What is the InChIKey of (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is CBOGQPVYJFYQAS-JRDNIAHHSA-N. The full InChI is InChI=1S/C26H20Br2N2O4/c1-12-11-26(2)20-18(22(31)29(24(20)33)15-9-5-3-7-13(15)27)17(12)19-21(26)25(34)30(23(19)32)16-10-6-4-8-14(16)28/h3-11,17-21H,1-2H3/t17?,18-,19+,20-,21+,26?.
What are the key properties of (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 584.26 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8R,12S)-4,10-bis(2-bromophenyl)-1,14-dimethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 11945249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).