3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

C21H19Cl2NO — CID 142697356

IUPAC3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1ccc(-c2ccc(CN3CCc4ccccc4CC3)o2)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO/c22-17-5-7-19(20(23)13-17)21-8-6-18(25-21)14-24-11-9-15-3-1-2-4-16(15)10-12-24/h1-8,13H,9-12,14H2
InChIKeyQRFWZZYYQLAIPK-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.85
Rot. Bonds3

About 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 142697356) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID142697356
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Name3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESClc1ccc(-c2ccc(CN3CCc4ccccc4CC3)o2)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO/c22-17-5-7-19(20(23)13-17)21-8-6-18(25-21)14-24-11-9-15-3-1-2-4-16(15)10-12-24/h1-8,13H,9-12,14H2
InChIKeyQRFWZZYYQLAIPK-UHFFFAOYSA-N
XLogP5.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585395
6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909986
4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909993
2-amino-6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862277
(2-chlorophenyl)methyl-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]azanium
CID 8636558
6-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910914
3-[5-(2,4-dichlorophenyl)furan-2-yl]propan-1-ol
CID 170887541
(Z)-N-[4-[[5-(2-chlorophenyl)furan-2-yl]methyl]piperazin-1-yl]ethanimine
CID 70951099
1-(2-chlorophenyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]methanamine;hydrochloride
CID 17332799
6-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910915
1-(4-chlorophenyl)-N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]methanamine
CID 71611033
1-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1375701

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 142697356) is 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is Clc1ccc(-c2ccc(CN3CCc4ccccc4CC3)o2)c(Cl)c1.
What is the InChIKey of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QRFWZZYYQLAIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c22-17-5-7-19(20(23)13-17)21-8-6-18(25-21)14-24-11-9-15-3-1-2-4-16(15)10-12-24/h1-8,13H,9-12,14H2.
What are the key properties of 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 372.30 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 142697356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).