(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one

C26H33F3N6O2 — CID 163278070

IUPAC(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2cc(c(C)cn2)C1C
InChIInChI=1S/C26H33F3N6O2/c1-4-35-18(3)20-14-21(31-15-17(20)2)22-16-34-12-11-30-23(34)24(33-22)37-13-7-5-6-8-19(32-25(35)36)9-10-26(27,28)29/h11-12,14-16,18-19H,4-10,13H2,1-3H3,(H,32,36)/t18?,19-/m1/s1
InChIKeyHGYNXGGAHCXUKY-MUMRKEEXSA-N
MW518.58 g/mol
LogP5.86
Rot. Bonds3

About (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one

(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one (PubChem CID 163278070) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one
PubChem CID163278070
Molecular FormulaC26H33F3N6O2
Molecular Weight518.58 g/mol
Exact Mass518.26
IUPAC Name(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2cc(c(C)cn2)C1C
InChIInChI=1S/C26H33F3N6O2/c1-4-35-18(3)20-14-21(31-15-17(20)2)22-16-34-12-11-30-23(34)24(33-22)37-13-7-5-6-8-19(32-25(35)36)9-10-26(27,28)29/h11-12,14-16,18-19H,4-10,13H2,1-3H3,(H,32,36)/t18?,19-/m1/s1
InChIKeyHGYNXGGAHCXUKY-MUMRKEEXSA-N
XLogP5.86
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
The IUPAC name of (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one (CID 163278070) is (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one.
What is the SMILES notation for (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
The canonical SMILES for (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one is CCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2cc(c(C)cn2)C1C.
What is the InChIKey of (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
The InChIKey is HGYNXGGAHCXUKY-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-4-35-18(3)20-14-21(31-15-17(20)2)22-16-34-12-11-30-23(34)24(33-22)37-13-7-5-6-8-19(32-25(35)36)9-10-26(27,28)29/h11-12,14-16,18-19H,4-10,13H2,1-3H3,(H,32,36)/t18?,19-/m1/s1.
What are the key properties of (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
(11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one has a molecular weight of 518.58 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-8-ethyl-5,7-dimethyl-11-(3,3,3-trifluoropropyl)-17-oxa-3,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one is sourced from PubChem (CID 163278070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).