(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C36H50FN3O6 — CID 121373500

IUPAC(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C(C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C36H50FN3O6/c1-10-29-36(8)30(39-33(43)46-36)25(5)40(9)21-22(2)19-34(6,24(4)23(3)31(41)35(7,37)32(42)45-29)44-17-13-14-26-18-27-15-11-12-16-28(27)38-20-26/h11-16,18,20,22-25,29-30H,10,17,19,21H2,1-9H3,(H,39,43)/b14-13+/t22-,23-,24?,25-,29-,30-,34-,35+,36-/m1/s1
InChIKeyKRRZBUGJPQCFDJ-NQQVFTRNSA-N
MW639.81 g/mol
LogP6.14
Rot. Bonds5

About (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 121373500) has the molecular formula C36H50FN3O6 and a molecular weight of 639.81 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

Compound Name(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
PubChem CID121373500
Molecular FormulaC36H50FN3O6
Molecular Weight639.81 g/mol
Exact Mass639.37
IUPAC Name(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C(C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@@]21C
InChIInChI=1S/C36H50FN3O6/c1-10-29-36(8)30(39-33(43)46-36)25(5)40(9)21-22(2)19-34(6,24(4)23(3)31(41)35(7,37)32(42)45-29)44-17-13-14-26-18-27-15-11-12-16-28(27)38-20-26/h11-16,18,20,22-25,29-30H,10,17,19,21H2,1-9H3,(H,39,43)/b14-13+/t22-,23-,24?,25-,29-,30-,34-,35+,36-/m1/s1
InChIKeyKRRZBUGJPQCFDJ-NQQVFTRNSA-N
XLogP6.14
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The IUPAC name of (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 121373500) is (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.
What is the SMILES notation for (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The canonical SMILES for (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)C(C)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)CN(C)[C@H](C)[C@H]2NC(=O)O[C@@]21C.
What is the InChIKey of (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
The InChIKey is KRRZBUGJPQCFDJ-NQQVFTRNSA-N. The full InChI is InChI=1S/C36H50FN3O6/c1-10-29-36(8)30(39-33(43)46-36)25(5)40(9)21-22(2)19-34(6,24(4)23(3)31(41)35(7,37)32(42)45-29)44-17-13-14-26-18-27-15-11-12-16-28(27)38-20-26/h11-16,18,20,22-25,29-30H,10,17,19,21H2,1-9H3,(H,39,43)/b14-13+/t22-,23-,24?,25-,29-,30-,34-,35+,36-/m1/s1.
What are the key properties of (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?
(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 639.81 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 121373500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).