7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

C19H19ClN2O2 — CID 23018

IUPAC7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O2/c1-2-24-11-10-22-17-9-8-15(20)12-16(17)19(21-13-18(22)23)14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3
InChIKeyLUVRMPZXOOFLSE-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.56
Rot. Bonds5

About 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 23018) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID23018
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H19ClN2O2/c1-2-24-11-10-22-17-9-8-15(20)12-16(17)19(21-13-18(22)23)14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3
InChIKeyLUVRMPZXOOFLSE-UHFFFAOYSA-N
XLogP3.56
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
7-chloro-1-(cyclopropylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one;2-methyl-1-phenylpropan-2-amine
CID 68985485
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 23018) is 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is CCOCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is LUVRMPZXOOFLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-2-24-11-10-22-17-9-8-15(20)12-16(17)19(21-13-18(22)23)14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 342.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).