4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C125H200N10O5 — CID 158807533

IUPAC4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.3C8H6N2.2C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;3*1-6H;2*1-4H,5-6H2;20*1-2H3
InChIKeyIUGOHMSNLJGGQX-UHFFFAOYSA-N
MW1923.04 g/mol
LogP38.57
Rot. Bonds

About 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 158807533) has the molecular formula C125H200N10O5 and a molecular weight of 1923.04 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID158807533
Molecular FormulaC125H200N10O5
Molecular Weight1923.04 g/mol
Exact Mass1921.57
IUPAC Name4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.3C8H6N2.2C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;3*1-6H;2*1-4H,5-6H2;20*1-2H3
InChIKeyIUGOHMSNLJGGQX-UHFFFAOYSA-N
XLogP38.57
TPSA175.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.04
LogP ≤ 538.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 158807533) is 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is IUGOHMSNLJGGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.3C8H6N2.2C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;1-4H,5-7H2;3*1-6H;2*1-4H,5-6H2;20*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1923.04 g/mol, XLogP of 38.57, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).