(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

C25H32F3N7O4 — CID 163278210

IUPAC(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
SMILESCCN1C(=O)NC(C(O)CC(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H32F3N7O4/c1-4-34-15(2)18-10-16(21(38-3)12-29-18)19-13-35-22(30-14-31-35)23(32-19)39-9-7-5-6-8-17(33-24(34)37)20(36)11-25(26,27)28/h10,12-15,17,20,36H,4-9,11H2,1-3H3,(H,33,37)/t15-,17?,20?/m1/s1
InChIKeyHLVAXQMLDSRHET-XRTORIHISA-N
MW551.57 g/mol
LogP3.92
Rot. Bonds4

About (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

(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 (PubChem CID 163278210) has the molecular formula C25H32F3N7O4 and a molecular weight of 551.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163278210
Molecular FormulaC25H32F3N7O4
Molecular Weight551.57 g/mol
Exact Mass551.25
IUPAC Name(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
SMILESCCN1C(=O)NC(C(O)CC(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C
InChIInChI=1S/C25H32F3N7O4/c1-4-34-15(2)18-10-16(21(38-3)12-29-18)19-13-35-22(30-14-31-35)23(32-19)39-9-7-5-6-8-17(33-24(34)37)20(36)11-25(26,27)28/h10,12-15,17,20,36H,4-9,11H2,1-3H3,(H,33,37)/t15-,17?,20?/m1/s1
InChIKeyHLVAXQMLDSRHET-XRTORIHISA-N
XLogP3.92
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)NC(C(O)CC(F)(F)F)CCCCCOc2nc(cn3ncnc23)-c2cc(ncc2OC)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is HLVAXQMLDSRHET-XRTORIHISA-N. The full InChI is InChI=1S/C25H32F3N7O4/c1-4-34-15(2)18-10-16(21(38-3)12-29-18)19-13-35-22(30-14-31-35)23(32-19)39-9-7-5-6-8-17(33-24(34)37)20(36)11-25(26,27)28/h10,12-15,17,20,36H,4-9,11H2,1-3H3,(H,33,37)/t15-,17?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 551.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163278210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).