4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H18N2O2 — CID 22224730

IUPAC4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIInChI=1S/C24H18N2O2/c1-28-20-9-5-8-19(15-20)22-16-24(27)26-23-14-18(12-13-21(23)25-22)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H,26,27)
InChIKeyDLLZKQWDMQYPFQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.56
Rot. Bonds2

About 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22224730) has the molecular formula C24H18N2O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22224730
Molecular FormulaC24H18N2O2
Molecular Weight366.42 g/mol
Exact Mass366.14
IUPAC Name4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIInChI=1S/C24H18N2O2/c1-28-20-9-5-8-19(15-20)22-16-24(27)26-23-14-18(12-13-21(23)25-22)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H,26,27)
InChIKeyDLLZKQWDMQYPFQ-UHFFFAOYSA-N
XLogP4.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethoxy-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22762348
3-(8-cyclopropyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl)benzonitrile
CID 22224946
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
3-[8-(2-tert-butylpyrrol-1-yl)-7-methoxy-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 18548842
4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317822
4-[3-[2-(6-iodo-2-pyridinyl)ethynyl]phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 162594614
1-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]pyrrole-2-carboxylic acid
CID 18548800
4-(chloromethyl)-8-methoxy-1,3-dihydro-1,5-benzodiazepin-2-one
CID 12749119
8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317487
4-[3-(4-methyl-3-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317780
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317433

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22224730) is 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one is COc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DLLZKQWDMQYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2/c1-28-20-9-5-8-19(15-20)22-16-24(27)26-23-14-18(12-13-21(23)25-22)11-10-17-6-3-2-4-7-17/h2-9,12-15H,16H2,1H3,(H,26,27).
What are the key properties of 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 366.42 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22224730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).