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

C36H33BrN2O4 — CID 97182439

IUPAC(2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)C2C=CC3(c3ccc(Br)cc3)[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]23)c(C)c1
InChIInChI=1S/C36H33BrN2O4/c1-17-13-19(3)30(20(4)14-17)38-32(40)26-25-11-12-36(28(26)34(38)42,23-7-9-24(37)10-8-23)29-27(25)33(41)39(35(29)43)31-21(5)15-18(2)16-22(31)6/h7-16,25-29H,1-6H3/t25?,26-,27+,28-,29+,36?
InChIKeyFEUMPYUVRCXGOP-NMONXFGTSA-N
MW637.57 g/mol
LogP6.35
Rot. Bonds3

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

(2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (PubChem CID 97182439) has the molecular formula C36H33BrN2O4 and a molecular weight of 637.57 g/mol. Its IUPAC name is (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-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)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
PubChem CID97182439
Molecular FormulaC36H33BrN2O4
Molecular Weight637.57 g/mol
Exact Mass636.16
IUPAC Name(2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
SMILESCc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)C2C=CC3(c3ccc(Br)cc3)[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]23)c(C)c1
InChIInChI=1S/C36H33BrN2O4/c1-17-13-19(3)30(20(4)14-17)38-32(40)26-25-11-12-36(28(26)34(38)42,23-7-9-24(37)10-8-23)29-27(25)33(41)39(35(29)43)31-21(5)15-18(2)16-22(31)6/h7-16,25-29H,1-6H3/t25?,26-,27+,28-,29+,36?
InChIKeyFEUMPYUVRCXGOP-NMONXFGTSA-N
XLogP6.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 56.35
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)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-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)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone (CID 97182439) is (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-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)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-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)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)C2C=CC3(c3ccc(Br)cc3)[C@H]3C(=O)N(c4c(C)cc(C)cc4C)C(=O)[C@H]23)c(C)c1.
What is the InChIKey of (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
The InChIKey is FEUMPYUVRCXGOP-NMONXFGTSA-N. The full InChI is InChI=1S/C36H33BrN2O4/c1-17-13-19(3)30(20(4)14-17)38-32(40)26-25-11-12-36(28(26)34(38)42,23-7-9-24(37)10-8-23)29-27(25)33(41)39(35(29)43)31-21(5)15-18(2)16-22(31)6/h7-16,25-29H,1-6H3/t25?,26-,27+,28-,29+,36?.
What are the key properties of (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone?
(2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone has a molecular weight of 637.57 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8R,12S)-1-(4-bromophenyl)-4,10-bis(2,4,6-trimethylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone is sourced from PubChem (CID 97182439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).