9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride

C22H23Cl2NO3 — CID 12909791

IUPAC9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
SMILESCc1cccc(C2CN(Cc3ccco3)CCc3c2cc(O)c(O)c3Cl)c1.Cl
InChIInChI=1S/C22H22ClNO3.ClH/c1-14-4-2-5-15(10-14)19-13-24(12-16-6-3-9-27-16)8-7-17-18(19)11-20(25)22(26)21(17)23;/h2-6,9-11,19,25-26H,7-8,12-13H2,1H3;1H
InChIKeyVDVKLQDMWNDGKL-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.26
Rot. Bonds3

About 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride

9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride (PubChem CID 12909791) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride.

Molecular Properties

Compound Name9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
PubChem CID12909791
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
SMILESCc1cccc(C2CN(Cc3ccco3)CCc3c2cc(O)c(O)c3Cl)c1.Cl
InChIInChI=1S/C22H22ClNO3.ClH/c1-14-4-2-5-15(10-14)19-13-24(12-16-6-3-9-27-16)8-7-17-18(19)11-20(25)22(26)21(17)23;/h2-6,9-11,19,25-26H,7-8,12-13H2,1H3;1H
InChIKeyVDVKLQDMWNDGKL-UHFFFAOYSA-N
XLogP5.26
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The IUPAC name of 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride (CID 12909791) is 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride.
What is the SMILES notation for 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The canonical SMILES for 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride is Cc1cccc(C2CN(Cc3ccco3)CCc3c2cc(O)c(O)c3Cl)c1.Cl.
What is the InChIKey of 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The InChIKey is VDVKLQDMWNDGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3.ClH/c1-14-4-2-5-15(10-14)19-13-24(12-16-6-3-9-27-16)8-7-17-18(19)11-20(25)22(26)21(17)23;/h2-6,9-11,19,25-26H,7-8,12-13H2,1H3;1H.
What are the key properties of 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride has a molecular weight of 420.34 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride is sourced from PubChem (CID 12909791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).