4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline

C164H271N11O7 — CID 159388743

IUPAC4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;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.CC.CC.CC.CC.CC.CC.CN1CCCc2ccccc21.CN1CCc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.c1cnc2cncnc2c1
InChIInChI=1S/2C10H13N.C9H11N.2C9H7N.2C9H10O.C8H6N2.C8H9N.2C8H8O2.C8H8O.C7H5N3.26C2H6/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;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)5-6-9-8;1-2-6-7(9-3-1)4-8-5-10-6;26*1-2/h2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;3,5,7H,1-2,4,6H2;2*1-7H;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-6H;2,4,6H,1,3,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H;26*1-2H3
InChIKeyLLVLLCSWQVNFTD-UHFFFAOYSA-N
MW2509.04 g/mol
LogP49.48
Rot. Bonds

About 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline (PubChem CID 159388743) has the molecular formula C164H271N11O7 and a molecular weight of 2509.04 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
PubChem CID159388743
Molecular FormulaC164H271N11O7
Molecular Weight2509.04 g/mol
Exact Mass2507.12
IUPAC Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;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.CC.CC.CC.CC.CC.CC.CN1CCCc2ccccc21.CN1CCc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.c1cnc2cncnc2c1
InChIInChI=1S/2C10H13N.C9H11N.2C9H7N.2C9H10O.C8H6N2.C8H9N.2C8H8O2.C8H8O.C7H5N3.26C2H6/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;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)5-6-9-8;1-2-6-7(9-3-1)4-8-5-10-6;26*1-2/h2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;3,5,7H,1-2,4,6H2;2*1-7H;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-6H;2,4,6H,1,3,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H;26*1-2H3
InChIKeyLLVLLCSWQVNFTD-UHFFFAOYSA-N
XLogP49.48
TPSA187.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002509.04
LogP ≤ 549.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline (CID 159388743) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;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.CC.CC.CC.CC.CC.CC.CN1CCCc2ccccc21.CN1CCc2ccccc2C1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1cnc2c(c1)CCC2.c1cnc2c(c1)CCCC2.c1cnc2cncnc2c1.
What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
The InChIKey is LLVLLCSWQVNFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.C9H11N.2C9H7N.2C9H10O.C8H6N2.C8H9N.2C8H8O2.C8H8O.C7H5N3.26C2H6/c1-11-8-4-6-9-5-2-3-7-10(9)11;1-11-7-6-9-4-2-3-5-10(9)8-11;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6-9-8(7)5-1;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)5-6-9-8;1-2-6-7(9-3-1)4-8-5-10-6;26*1-2/h2-3,5,7H,4,6,8H2,1H3;2-5H,6-8H2,1H3;3,5,7H,1-2,4,6H2;2*1-7H;1-2,4,6H,3,5,7H2;1-4H,5-7H2;1-6H;2,4,6H,1,3,5H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H;26*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline has a molecular weight of 2509.04 g/mol, XLogP of 49.48, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;pyrido[3,2-d]pyrimidine;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 159388743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).