(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

C28H24Br2N2O4 — CID 163123067

IUPAC(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
SMILESCC1=CC2(C)[C@@H]3C(=O)N(c4ccc(C)cc4Br)C(=O)[C@H]3C1[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]12
InChIInChI=1S/C28H24Br2N2O4/c1-12-5-7-17(15(29)9-12)31-24(33)20-19-14(3)11-28(4,22(20)26(31)35)23-21(19)25(34)32(27(23)36)18-8-6-13(2)10-16(18)30/h5-11,19-23H,1-4H3/t19?,20-,21-,22-,23-,28?/m0/s1
InChIKeyCFIIFTBNIXIICJ-XFCQTPESSA-N
MW612.32 g/mol
LogP5.34
Rot. Bonds2

About (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

(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 (PubChem CID 163123067) has the molecular formula C28H24Br2N2O4 and a molecular weight of 612.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163123067
Molecular FormulaC28H24Br2N2O4
Molecular Weight612.32 g/mol
Exact Mass610.01
IUPAC Name(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
SMILESCC1=CC2(C)[C@@H]3C(=O)N(c4ccc(C)cc4Br)C(=O)[C@H]3C1[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]12
InChIInChI=1S/C28H24Br2N2O4/c1-12-5-7-17(15(29)9-12)31-24(33)20-19-14(3)11-28(4,22(20)26(31)35)23-21(19)25(34)32(27(23)36)18-8-6-13(2)10-16(18)30/h5-11,19-23H,1-4H3/t19?,20-,21-,22-,23-,28?/m0/s1
InChIKeyCFIIFTBNIXIICJ-XFCQTPESSA-N
XLogP5.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.32
LogP ≤ 55.34
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,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 with MolForge

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Related Compounds

(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
(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
(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
(1R,2R,6S,7S)-4-(2-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2177179
2-(2-bromo-4-methylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3140663
4-(2-bromo-4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 71675588
(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
(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
3-(2-bromo-4-methylphenyl)-6-phenyl-3,6-diazabicyclo[3.1.0]hexane-2,4-dione
CID 3848173
(3R,3'aR,8'aR,8'bR)-2'-(2-bromo-4-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6358521
2-(2-bromo-4-methylphenyl)-4,7-dimethylisoindole-1,3-dione
CID 103430503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC2(C)[C@@H]3C(=O)N(c4ccc(C)cc4Br)C(=O)[C@H]3C1[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is CFIIFTBNIXIICJ-XFCQTPESSA-N. The full InChI is InChI=1S/C28H24Br2N2O4/c1-12-5-7-17(15(29)9-12)31-24(33)20-19-14(3)11-28(4,22(20)26(31)35)23-21(19)25(34)32(27(23)36)18-8-6-13(2)10-16(18)30/h5-11,19-23H,1-4H3/t19?,20-,21-,22-,23-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.32 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163123067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).