(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one

C26H32F3N5O4 — CID 166178011

IUPAC(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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)COCCCOc2nc(cn3ccnc23)-c2cc(ccc2OC)[C@H]1C
InChIInChI=1S/C26H32F3N5O4/c1-4-34-17(2)18-6-7-22(36-3)20(14-18)21-15-33-11-10-30-23(33)24(32-21)38-13-5-12-37-16-19(31-25(34)35)8-9-26(27,28)29/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1-3H3,(H,31,35)/t17-,19-/m1/s1
InChIKeyIPKAQWXJVXPKAE-IEBWSBKVSA-N
MW535.57 g/mol
LogP5.01
Rot. Bonds4

About (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one

(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one (PubChem CID 166178011) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one
PubChem CID166178011
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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)COCCCOc2nc(cn3ccnc23)-c2cc(ccc2OC)[C@H]1C
InChIInChI=1S/C26H32F3N5O4/c1-4-34-17(2)18-6-7-22(36-3)20(14-18)21-15-33-11-10-30-23(33)24(32-21)38-13-5-12-37-16-19(31-25(34)35)8-9-26(27,28)29/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1-3H3,(H,31,35)/t17-,19-/m1/s1
InChIKeyIPKAQWXJVXPKAE-IEBWSBKVSA-N
XLogP5.01
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-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 175757523
(7R,11S)-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 166177995
(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
(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(trifluoromethyl)-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 163278759
(7R,11R)-8-ethyl-3-methoxy-7,11-dimethyl-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 166177998
(7R)-11-cyclopropyl-8-ethyl-3-methoxy-7-methyl-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 175757470
(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
(7R)-8-ethyl-7-methyl-11-(1,2-oxazol-3-yl)-17-oxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 166178010
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-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 163278363
(7R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoro-1-hydroxypropyl)-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 163278210
(7R,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-8-ethyl-3-methoxy-7-methyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 174004837
(7R)-11-(3,3-difluoropropyl)-8-ethyl-3,7-dimethyl-17-oxa-5,8,10,20,22,23,25-heptazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),19,21-heptaen-9-one
CID 167047203

Frequently Asked Questions

What is the IUPAC name of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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 (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one (CID 166178011) is (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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 (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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 (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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)COCCCOc2nc(cn3ccnc23)-c2cc(ccc2OC)[C@H]1C.
What is the InChIKey of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
The InChIKey is IPKAQWXJVXPKAE-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-4-34-17(2)18-6-7-22(36-3)20(14-18)21-15-33-11-10-30-23(33)24(32-21)38-13-5-12-37-16-19(31-25(34)35)8-9-26(27,28)29/h6-7,10-11,14-15,17,19H,4-5,8-9,12-13,16H2,1-3H3,(H,31,35)/t17-,19-/m1/s1.
What are the key properties of (7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2,4,6(26),18(25),19,21-heptaen-9-one?
(7R,11R)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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 535.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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)-13,17-dioxa-8,10,20,23,25-pentazatetracyclo[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 166178011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).