4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

C25H21N3O — CID 71458520

IUPAC4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cc5ccccc5cn4)nc23)O1
InChIInChI=1S/C25H21N3O/c1-25(2)12-11-19-22-21(17-9-5-6-10-18(17)23(19)29-25)27-24(28-22)20-13-15-7-3-4-8-16(15)14-26-20/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)
InChIKeyJXEGUUDANSPKEK-UHFFFAOYSA-N
MW379.46 g/mol
LogP6.03
Rot. Bonds1

About 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (PubChem CID 71458520) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.

Molecular Properties

Compound Name4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
PubChem CID71458520
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cc5ccccc5cn4)nc23)O1
InChIInChI=1S/C25H21N3O/c1-25(2)12-11-19-22-21(17-9-5-6-10-18(17)23(19)29-25)27-24(28-22)20-13-15-7-3-4-8-16(15)14-26-20/h3-10,13-14H,11-12H2,1-2H3,(H,27,28)
InChIKeyJXEGUUDANSPKEK-UHFFFAOYSA-N
XLogP6.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The IUPAC name of 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (CID 71458520) is 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.
What is the SMILES notation for 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The canonical SMILES for 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cc5ccccc5cn4)nc23)O1.
What is the InChIKey of 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The InChIKey is JXEGUUDANSPKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-25(2)12-11-19-22-21(17-9-5-6-10-18(17)23(19)29-25)27-24(28-22)20-13-15-7-3-4-8-16(15)14-26-20/h3-10,13-14H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene has a molecular weight of 379.46 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-3-yl-10,10-dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is sourced from PubChem (CID 71458520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).