(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

C26H23ClN2O3 — CID 173478607

IUPAC(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)[C@H]2C(C1=O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C26H23ClN2O3/c1-2-13-5-7-17(32-21-12-28-20-10-16(27)6-8-19(20)29-21)11-18(13)24-25(30)22-14-3-4-15(9-14)23(22)26(24)31/h5-8,10-12,14-15,22-23,30H,2-4,9H2,1H3/t14-,15+,22-,23?/m1/s1
InChIKeyOABCLJUBSJGXBT-ARGSLJCJSA-N
MW446.93 g/mol
LogP6.15
Rot. Bonds4

About (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 173478607) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID173478607
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)[C@H]2C(C1=O)[C@H]1CC[C@@H]2C1
InChIInChI=1S/C26H23ClN2O3/c1-2-13-5-7-17(32-21-12-28-20-10-16(27)6-8-19(20)29-21)11-18(13)24-25(30)22-14-3-4-15(9-14)23(22)26(24)31/h5-8,10-12,14-15,22-23,30H,2-4,9H2,1H3/t14-,15+,22-,23?/m1/s1
InChIKeyOABCLJUBSJGXBT-ARGSLJCJSA-N
XLogP6.15
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (CID 173478607) is (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1C1=C(O)[C@H]2C(C1=O)[C@H]1CC[C@@H]2C1.
What is the InChIKey of (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is OABCLJUBSJGXBT-ARGSLJCJSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-2-13-5-7-17(32-21-12-28-20-10-16(27)6-8-19(20)29-21)11-18(13)24-25(30)22-14-3-4-15(9-14)23(22)26(24)31/h5-8,10-12,14-15,22-23,30H,2-4,9H2,1H3/t14-,15+,22-,23?/m1/s1.
What are the key properties of (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 446.93 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 173478607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).