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

C25H31F3N6O2 — CID 167047266

IUPAC(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C25H31F3N6O2/c1-3-34-17(2)20-15-18(9-11-29-20)21-16-33-13-12-30-22(33)23(32-21)36-14-6-4-5-7-19(31-24(34)35)8-10-25(26,27)28/h9,11-13,15-17,19H,3-8,10,14H2,1-2H3,(H,31,35)/t17-,19-/m1/s1
InChIKeyPJANPSYWWQEVJP-IEBWSBKVSA-N
MW504.56 g/mol
LogP5.55
Rot. Bonds3

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

(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 167047266) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.

Molecular Properties

Compound Name(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID167047266
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
SMILESCCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C25H31F3N6O2/c1-3-34-17(2)20-15-18(9-11-29-20)21-16-33-13-12-30-22(33)23(32-21)36-14-6-4-5-7-19(31-24(34)35)8-10-25(26,27)28/h9,11-13,15-17,19H,3-8,10,14H2,1-2H3,(H,31,35)/t17-,19-/m1/s1
InChIKeyPJANPSYWWQEVJP-IEBWSBKVSA-N
XLogP5.55
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The IUPAC name of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 167047266) is (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one.
What is the SMILES notation for (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The canonical SMILES for (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is CCN1C(=O)N[C@@H](CCC(F)(F)F)CCCCCOc2nc(cn3ccnc23)-c2ccnc(c2)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is PJANPSYWWQEVJP-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-3-34-17(2)20-15-18(9-11-29-20)21-16-33-13-12-30-22(33)23(32-21)36-14-6-4-5-7-19(31-24(34)35)8-10-25(26,27)28/h9,11-13,15-17,19H,3-8,10,14H2,1-2H3,(H,31,35)/t17-,19-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one has a molecular weight of 504.56 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one is sourced from PubChem (CID 167047266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).