(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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

C25H31F3N6O4 — CID 166177994

IUPAC(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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)CCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H31F3N6O4/c1-4-34-16(2)19-13-18(21(36-3)14-30-19)20-15-33-9-8-29-22(33)23(32-20)38-12-11-37-10-6-17(31-24(34)35)5-7-25(26,27)28/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,31,35)/t16-,17-/m1/s1
InChIKeyBRFLXPSLUFOBAF-IAGOWNOFSA-N
MW536.56 g/mol
LogP4.40
Rot. Bonds4

About (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 166177994) has the molecular formula C25H31F3N6O4 and a molecular weight of 536.56 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 CID166177994
Molecular FormulaC25H31F3N6O4
Molecular Weight536.56 g/mol
Exact Mass536.24
IUPAC Name(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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)CCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H31F3N6O4/c1-4-34-16(2)19-13-18(21(36-3)14-30-19)20-15-33-9-8-29-22(33)23(32-20)38-12-11-37-10-6-17(31-24(34)35)5-7-25(26,27)28/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,31,35)/t16-,17-/m1/s1
InChIKeyBRFLXPSLUFOBAF-IAGOWNOFSA-N
XLogP4.40
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 166177994) is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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)CCOCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 BRFLXPSLUFOBAF-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H31F3N6O4/c1-4-34-16(2)19-13-18(21(36-3)14-30-19)20-15-33-9-8-29-22(33)23(32-20)38-12-11-37-10-6-17(31-24(34)35)5-7-25(26,27)28/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,31,35)/t16-,17-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 536.56 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-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 166177994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).