(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C30H31FN2O3 — CID 71759758

IUPAC(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@H]1C/C=C/C[C@H](c2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/C30H31FN2O3/c1-21-10-6-8-14-26(23-16-18-24(31)19-17-23)32-29(34)27(20-22-11-4-3-5-12-22)33(2)30(35)25-13-7-9-15-28(25)36-21/h3-9,11-13,15-19,21,26-27H,10,14,20H2,1-2H3,(H,32,34)/b8-6+/t21-,26+,27-/m0/s1
InChIKeyCFWHYHIEKGYMFZ-XXRUCCMWSA-N
MW486.59 g/mol
LogP5.48
Rot. Bonds3

About (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759758) has the molecular formula C30H31FN2O3 and a molecular weight of 486.59 g/mol. Its IUPAC name is (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71759758
Molecular FormulaC30H31FN2O3
Molecular Weight486.59 g/mol
Exact Mass486.23
IUPAC Name(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@H]1C/C=C/C[C@H](c2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/C30H31FN2O3/c1-21-10-6-8-14-26(23-16-18-24(31)19-17-23)32-29(34)27(20-22-11-4-3-5-12-22)33(2)30(35)25-13-7-9-15-28(25)36-21/h3-9,11-13,15-19,21,26-27H,10,14,20H2,1-2H3,(H,32,34)/b8-6+/t21-,26+,27-/m0/s1
InChIKeyCFWHYHIEKGYMFZ-XXRUCCMWSA-N
XLogP5.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759758) is (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is C[C@H]1C/C=C/C[C@H](c2ccc(F)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.
What is the InChIKey of (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is CFWHYHIEKGYMFZ-XXRUCCMWSA-N. The full InChI is InChI=1S/C30H31FN2O3/c1-21-10-6-8-14-26(23-16-18-24(31)19-17-23)32-29(34)27(20-22-11-4-3-5-12-22)33(2)30(35)25-13-7-9-15-28(25)36-21/h3-9,11-13,15-19,21,26-27H,10,14,20H2,1-2H3,(H,32,34)/b8-6+/t21-,26+,27-/m0/s1.
What are the key properties of (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 486.59 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,8R,11S)-11-benzyl-8-(4-fluorophenyl)-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).