3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride

C18H18Cl2N2O — CID 22742277

IUPAC3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride
SMILESCN1CCN=C(/C=C/c2cccc(O)c2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H17ClN2O.ClH/c1-21-10-9-20-17(16-7-6-14(19)12-18(16)21)8-5-13-3-2-4-15(22)11-13;/h2-8,11-12,22H,9-10H2,1H3;1H/b8-5+;
InChIKeyXNYZTEKTJDLYBP-HAAWTFQLSA-N
MW349.26 g/mol
LogP4.42
Rot. Bonds2

About 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride

3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride (PubChem CID 22742277) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride
PubChem CID22742277
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride
SMILESCN1CCN=C(/C=C/c2cccc(O)c2)c2ccc(Cl)cc21.Cl
InChIInChI=1S/C18H17ClN2O.ClH/c1-21-10-9-20-17(16-7-6-14(19)12-18(16)21)8-5-13-3-2-4-15(22)11-13;/h2-8,11-12,22H,9-10H2,1H3;1H/b8-5+;
InChIKeyXNYZTEKTJDLYBP-HAAWTFQLSA-N
XLogP4.42
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride?
The IUPAC name of 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride (CID 22742277) is 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride?
The canonical SMILES for 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride is CN1CCN=C(/C=C/c2cccc(O)c2)c2ccc(Cl)cc21.Cl.
What is the InChIKey of 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride?
The InChIKey is XNYZTEKTJDLYBP-HAAWTFQLSA-N. The full InChI is InChI=1S/C18H17ClN2O.ClH/c1-21-10-9-20-17(16-7-6-14(19)12-18(16)21)8-5-13-3-2-4-15(22)11-13;/h2-8,11-12,22H,9-10H2,1H3;1H/b8-5+;.
What are the key properties of 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride?
3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride has a molecular weight of 349.26 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(8-chloro-1-methyl-2,3-dihydro-1,4-benzodiazepin-5-yl)ethenyl]phenol;hydrochloride is sourced from PubChem (CID 22742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).