7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

C22H25ClN4 — CID 178123298

IUPAC7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cnc(CN2c3ccc(Cl)cc3CNCC2CCc2ccccc2)c1
InChIInChI=1S/C22H25ClN4/c1-26-14-20(25-16-26)15-27-21(9-7-17-5-3-2-4-6-17)13-24-12-18-11-19(23)8-10-22(18)27/h2-6,8,10-11,14,16,21,24H,7,9,12-13,15H2,1H3
InChIKeyXKYZQNRSAZFXMZ-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.18
Rot. Bonds5

About 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine

7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 178123298) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID178123298
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCn1cnc(CN2c3ccc(Cl)cc3CNCC2CCc2ccccc2)c1
InChIInChI=1S/C22H25ClN4/c1-26-14-20(25-16-26)15-27-21(9-7-17-5-3-2-4-6-17)13-24-12-18-11-19(23)8-10-22(18)27/h2-6,8,10-11,14,16,21,24H,7,9,12-13,15H2,1H3
InChIKeyXKYZQNRSAZFXMZ-UHFFFAOYSA-N
XLogP4.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 178123298) is 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cn1cnc(CN2c3ccc(Cl)cc3CNCC2CCc2ccccc2)c1.
What is the InChIKey of 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is XKYZQNRSAZFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4/c1-26-14-20(25-16-26)15-27-21(9-7-17-5-3-2-4-6-17)13-24-12-18-11-19(23)8-10-22(18)27/h2-6,8,10-11,14,16,21,24H,7,9,12-13,15H2,1H3.
What are the key properties of 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine?
7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 380.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(1-methylimidazol-4-yl)methyl]-2-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 178123298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).