(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one

C25H30F3N7O3 — CID 163278223

IUPAC(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)C/C=C/CCOc2nc(cn3ccnc23)-c2nc(cnc2OC)[C@H]1C
InChIInChI=1S/C25H30F3N7O3/c1-4-35-16(2)18-14-30-22(37-3)20(32-18)19-15-34-12-11-29-21(34)23(33-19)38-13-7-5-6-8-17(31-24(35)36)9-10-25(26,27)28/h5-6,11-12,14-17H,4,7-10,13H2,1-3H3,(H,31,36)/b6-5+/t16-,17-/m1/s1
InChIKeyACZPZOGJOCTOEE-SDKBWNRFSA-N
MW533.56 g/mol
LogP4.73
Rot. Bonds4

About (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one

(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one (PubChem CID 163278223) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one.

Molecular Properties

Compound Name(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one
PubChem CID163278223
Molecular FormulaC25H30F3N7O3
Molecular Weight533.56 g/mol
Exact Mass533.24
IUPAC Name(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)C/C=C/CCOc2nc(cn3ccnc23)-c2nc(cnc2OC)[C@H]1C
InChIInChI=1S/C25H30F3N7O3/c1-4-35-16(2)18-14-30-22(37-3)20(32-18)19-15-34-12-11-29-21(34)23(33-19)38-13-7-5-6-8-17(31-24(35)36)9-10-25(26,27)28/h5-6,11-12,14-17H,4,7-10,13H2,1-3H3,(H,31,36)/b6-5+/t16-,17-/m1/s1
InChIKeyACZPZOGJOCTOEE-SDKBWNRFSA-N
XLogP4.73
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one?
The IUPAC name of (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one (CID 163278223) is (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one.
What is the SMILES notation for (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one?
The canonical SMILES for (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one is CCN1C(=O)N[C@@H](CCC(F)(F)F)C/C=C/CCOc2nc(cn3ccnc23)-c2nc(cnc2OC)[C@H]1C.
What is the InChIKey of (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one?
The InChIKey is ACZPZOGJOCTOEE-SDKBWNRFSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-4-35-16(2)18-14-30-22(37-3)20(32-18)19-15-34-12-11-29-21(34)23(33-19)38-13-7-5-6-8-17(31-24(35)36)9-10-25(26,27)28/h5-6,11-12,14-17H,4,7-10,13H2,1-3H3,(H,31,36)/b6-5+/t16-,17-/m1/s1.
What are the key properties of (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one?
(7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one has a molecular weight of 533.56 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S,13E)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-4,8,10,20,23,25,26-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,13,18(25),19,21-octaen-9-one is sourced from PubChem (CID 163278223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).