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

C24H30F3N7O2 — CID 163278465

IUPAC(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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(nn3ccnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C24H30F3N7O2/c1-3-33-16(2)19-15-17(9-11-28-19)20-31-22(21-29-12-13-34(21)32-20)36-14-6-4-5-7-18(30-23(33)35)8-10-24(25,26)27/h9,11-13,15-16,18H,3-8,10,14H2,1-2H3,(H,30,35)/t16-,18-/m1/s1
InChIKeyAATDFBDGIPIEKP-SJLPKXTDSA-N
MW505.55 g/mol
LogP4.94
Rot. Bonds3

About (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (PubChem CID 163278465) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
PubChem CID163278465
Molecular FormulaC24H30F3N7O2
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC Name(7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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(nn3ccnc23)-c2ccnc(c2)[C@H]1C
InChIInChI=1S/C24H30F3N7O2/c1-3-33-16(2)19-15-17(9-11-28-19)20-31-22(21-29-12-13-34(21)32-20)36-14-6-4-5-7-18(30-23(33)35)8-10-24(25,26)27/h9,11-13,15-16,18H,3-8,10,14H2,1-2H3,(H,30,35)/t16-,18-/m1/s1
InChIKeyAATDFBDGIPIEKP-SJLPKXTDSA-N
XLogP4.94
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one (CID 163278465) is (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[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(nn3ccnc23)-c2ccnc(c2)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one?
The InChIKey is AATDFBDGIPIEKP-SJLPKXTDSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-3-33-16(2)19-15-17(9-11-28-19)20-31-22(21-29-12-13-34(21)32-20)36-14-6-4-5-7-18(30-23(33)35)8-10-24(25,26)27/h9,11-13,15-16,18H,3-8,10,14H2,1-2H3,(H,30,35)/t16-,18-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-7-methyl-11-(3,3,3-trifluoropropyl)-17-oxa-5,8,10,20,23,24,25-heptazatetracyclo[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-5,8,10,20,23,24,25-heptazatetracyclo[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 505.55 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-5,8,10,20,23,24,25-heptazatetracyclo[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 163278465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).