(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

C26H30N6O3 — CID 166178010

IUPAC(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
SMILESCCN1C(=O)NC(c2ccon2)CCCCCOc2nc(cn3ccnc23)-c2cccc(c2)[C@H]1C
InChIInChI=1S/C26H30N6O3/c1-3-32-18(2)19-8-7-9-20(16-19)23-17-31-13-12-27-24(31)25(28-23)34-14-6-4-5-10-21(29-26(32)33)22-11-15-35-30-22/h7-9,11-13,15-18,21H,3-6,10,14H2,1-2H3,(H,29,33)/t18-,21?/m1/s1
InChIKeyRPJNCDLNVRQTKU-ITUIMRKVSA-N
MW474.57 g/mol
LogP5.17
Rot. Bonds2

About (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

(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 (PubChem CID 166178010) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166178010
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(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
SMILESCCN1C(=O)NC(c2ccon2)CCCCCOc2nc(cn3ccnc23)-c2cccc(c2)[C@H]1C
InChIInChI=1S/C26H30N6O3/c1-3-32-18(2)19-8-7-9-20(16-19)23-17-31-13-12-27-24(31)25(28-23)34-14-6-4-5-10-21(29-26(32)33)22-11-15-35-30-22/h7-9,11-13,15-18,21H,3-6,10,14H2,1-2H3,(H,29,33)/t18-,21?/m1/s1
InChIKeyRPJNCDLNVRQTKU-ITUIMRKVSA-N
XLogP5.17
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)NC(c2ccon2)CCCCCOc2nc(cn3ccnc23)-c2cccc(c2)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is RPJNCDLNVRQTKU-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-3-32-18(2)19-8-7-9-20(16-19)23-17-31-13-12-27-24(31)25(28-23)34-14-6-4-5-10-21(29-26(32)33)22-11-15-35-30-22/h7-9,11-13,15-18,21H,3-6,10,14H2,1-2H3,(H,29,33)/t18-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.57 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166178010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).