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

C102H168N4O5S — CID 162229941

IUPAC4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.C9H10S.2C8H8O2.16C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;4*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;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3
InChIKeyZVHBTQUJYQXASP-UHFFFAOYSA-N
MW1562.56 g/mol
LogP32.06
Rot. Bonds

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

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 162229941) has the molecular formula C102H168N4O5S and a molecular weight of 1562.56 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID162229941
Molecular FormulaC102H168N4O5S
Molecular Weight1562.56 g/mol
Exact Mass1561.27
IUPAC Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.C9H10S.2C8H8O2.16C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;4*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;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3
InChIKeyZVHBTQUJYQXASP-UHFFFAOYSA-N
XLogP32.06
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001562.56
LogP ≤ 532.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 162034088
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 158725841
4H-1,3-benzodioxine;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;1-methylbenzimidazole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline
CID 159112164
1,3-benzodioxole;quinoline
CID 67983716
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;3-methyl-1,2,4-triazine;5-methyl-1,2,4-triazine;6-methyl-1,2,4-triazine;quinoline
CID 162196302
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
ethane;1,7-naphthyridine;quinoline
CID 145375138
3,4-dihydro-1H-isothiochromene 2,2-dioxide;3,4-dihydro-2H-thiochromene 1,1-dioxide;ethane;bis(2,3,4,5-tetrahydro-1H-1-benzazepine);2,3,4,5-tetrahydro-1H-2-benzazepine;6,7,8,9-tetrahydro-5H-benzo[7]annulene;2,3,4,5-tetrahydro-1H-1,2-benzodiazepine;2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;2,3,4,5-tetrahydro-1H-2,4-benzodiazepine;1,3,4,5-tetrahydro-2-benzothiepine;2,3,4,5-tetrahydro-1-benzothiepine;1,2,4,5-tetrahydro-3-benzoxepine;1,3,4,5-tetrahydro-2-benzoxepine;2,3,4,5-tetrahydro-1-benzoxepine;5,6,7,8-tetrahydrocinnoline;bis(5,6,7,8-tetrahydroisoquinoline);1,2,3,4-tetrahydro-1,5-naphthyridine;1,2,3,4-tetrahydro-1,6-naphthyridine;1,2,3,4-tetrahydro-1,7-naphthyridine;1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydroquinazoline;bis(5,6,7,8-tetrahydroquinoline);5,6,7,8-tetrahydroquinoxaline
CID 159562537
cinnoline;ethane;isoquinoline;naphthalene;1,5-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 158115391
ethane;2,3,4,5-tetrahydro-1H-1-benzazepine;2,3,4,5-tetrahydro-1H-1,2-benzodiazepine;2,3,4,5-tetrahydro-1H-1,4-benzodiazepine;2,3,4,5-tetrahydro-1H-1,5-benzodiazepine;2,3,4,5-tetrahydro-1H-2,4-benzodiazepine;1,2,3,5-tetrahydro-4,1-benzoxazepine;1,2,4,5-tetrahydro-3,1-benzoxazepine;2,3,4,5-tetrahydro-1,5-benzoxazepine;1,2,4,5-tetrahydro-3-benzoxepine;1,3,4,5-tetrahydro-2-benzoxepine;2,3,4,5-tetrahydro-1-benzoxepine;6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine;2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine;2,3,4,5-tetrahydro-1H-pyrido[4,3-b]azepine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;6,7,8,9-tetrahydro-5H-pyrido[3,2-b]azepine;6,7,8,9-tetrahydro-5H-pyrido[2,3-c]azepine;6,7,8,9-tetrahydro-5H-pyrido[3,2-c]azepine;6,7,8,9-tetrahydro-5H-pyrido[3,4-c]azepine;6,7,8,9-tetrahydro-5H-pyrido[4,3-c]azepine
CID 158832626
2,3-dihydro-1H-indene;3,4-dihydro-1H-isochromene;1,2,3,4-tetrahydronaphthalene
CID 169145384
1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
CID 159271279

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 162229941) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is ZVHBTQUJYQXASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.C9H10O.C9H10S.2C8H8O2.16C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;4*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;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1562.56 g/mol, XLogP of 32.06, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 162229941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).