7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride

C20H17Cl2N3 — CID 21116263

IUPAC7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride
SMILESClc1ccc2c(c1)C(c1ccccc1)=NC([n+]1ccccc1)CN2.[Cl-]
InChIInChI=1S/C20H17ClN3.ClH/c21-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)23-19(14-22-18)24-11-5-2-6-12-24;/h1-13,19,22H,14H2;1H/q+1;/p-1
InChIKeyHPLUTGCSAXWIMG-UHFFFAOYSA-M
MW370.28 g/mol
LogP1.09
Rot. Bonds2

About 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride

7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride (PubChem CID 21116263) has the molecular formula C20H17Cl2N3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride.

Molecular Properties

Compound Name7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride
PubChem CID21116263
Molecular FormulaC20H17Cl2N3
Molecular Weight370.28 g/mol
Exact Mass369.08
IUPAC Name7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride
SMILESClc1ccc2c(c1)C(c1ccccc1)=NC([n+]1ccccc1)CN2.[Cl-]
InChIInChI=1S/C20H17ClN3.ClH/c21-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)23-19(14-22-18)24-11-5-2-6-12-24;/h1-13,19,22H,14H2;1H/q+1;/p-1
InChIKeyHPLUTGCSAXWIMG-UHFFFAOYSA-M
XLogP1.09
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride?
The IUPAC name of 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride (CID 21116263) is 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride.
What is the SMILES notation for 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride?
The canonical SMILES for 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride is Clc1ccc2c(c1)C(c1ccccc1)=NC([n+]1ccccc1)CN2.[Cl-].
What is the InChIKey of 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride?
The InChIKey is HPLUTGCSAXWIMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClN3.ClH/c21-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)23-19(14-22-18)24-11-5-2-6-12-24;/h1-13,19,22H,14H2;1H/q+1;/p-1.
What are the key properties of 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride?
7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride has a molecular weight of 370.28 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-phenyl-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-1,4-benzodiazepine chloride is sourced from PubChem (CID 21116263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).