1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline

C33H36N2O3 — CID 158391779

IUPAC1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11N.C8H9NO.2C8H8O/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8/h1-4,10H,5-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2
InChIKeyGXAXIWFOHXQBHR-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.16
Rot. Bonds

About 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline

1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline (PubChem CID 158391779) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline
PubChem CID158391779
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline
SMILESc1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11N.C8H9NO.2C8H8O/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8/h1-4,10H,5-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2
InChIKeyGXAXIWFOHXQBHR-UHFFFAOYSA-N
XLogP6.16
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-phenoxyethyl)-2-[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]aniline
CID 42598727
2-[7-methoxy-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N-(2-phenoxyethyl)aniline
CID 42598963
10-[3-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]propyl]phenoxazine;hydrochloride
CID 155527738
(1R)-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-naphthalen-1-ylethanamine
CID 66550514
(1R)-1-naphthalen-1-yl-N-[(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]ethanamine
CID 66551524
10-[4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]butyl]phenoxazine;hydrochloride
CID 155521704
10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenoxazine;hydrochloride
CID 155569035
N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine
CID 10529398
3-(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)-N-[2-[bis(4-fluorophenyl)methoxy]ethyl]propan-1-amine
CID 10530202
2-[bis(4-fluorophenyl)methoxy]-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)ethanamine
CID 10811519
(3S)-4-benzyl-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine
CID 166630029
5'-Fluoro-2',3'-diphenylspiro[2,4-dihydro-1,4-benzoxazine-3,1'-indene]
CID 155931167

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline (CID 158391779) is 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline is c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)COC2.c1ccc2c(c1)NCCO2.
What is the InChIKey of 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GXAXIWFOHXQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H9NO.2C8H8O/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8/h1-4,10H,5-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2.
What are the key properties of 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline?
1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 508.66 g/mol, XLogP of 6.16, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzoxazine;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158391779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).