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

C29H24F2N2O6 — CID 92853464

IUPACethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C29H24F2N2O6/c1-4-39-28(38)21-13(2)18-19-22(26(36)32(24(19)34)16-11-7-5-9-14(16)30)29(21,3)23-20(18)25(35)33(27(23)37)17-12-8-6-10-15(17)31/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20+,22-,23-,29?/m1/s1
InChIKeyJMKJJSVJKJMKSY-BGBDVBRQSA-N
MW534.52 g/mol
LogP3.41
Rot. Bonds4

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

ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 92853464) has the molecular formula C29H24F2N2O6 and a molecular weight of 534.52 g/mol. Its IUPAC name is ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID92853464
Molecular FormulaC29H24F2N2O6
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Nameethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]21
InChIInChI=1S/C29H24F2N2O6/c1-4-39-28(38)21-13(2)18-19-22(26(36)32(24(19)34)16-11-7-5-9-14(16)30)29(21,3)23-20(18)25(35)33(27(23)37)17-12-8-6-10-15(17)31/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20+,22-,23-,29?/m1/s1
InChIKeyJMKJJSVJKJMKSY-BGBDVBRQSA-N
XLogP3.41
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The IUPAC name of ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 92853464) is ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.
What is the SMILES notation for ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The canonical SMILES for ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]21.
What is the InChIKey of ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
The InChIKey is JMKJJSVJKJMKSY-BGBDVBRQSA-N. The full InChI is InChI=1S/C29H24F2N2O6/c1-4-39-28(38)21-13(2)18-19-22(26(36)32(24(19)34)16-11-7-5-9-14(16)30)29(21,3)23-20(18)25(35)33(27(23)37)17-12-8-6-10-15(17)31/h5-12,18-20,22-23H,4H2,1-3H3/t18?,19-,20+,22-,23-,29?/m1/s1.
What are the key properties of ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 534.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R,8S,12S)-4,10-bis(2-fluorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 92853464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).