5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one

C18H13ClN2O — CID 21065236

IUPAC5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIInChI=1S/C18H13ClN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
InChIKeyBQSIRVPTCKHWKR-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.14
Rot. Bonds1

About 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 21065236) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID21065236
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C
InChIInChI=1S/C18H13ClN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
InChIKeyBQSIRVPTCKHWKR-UHFFFAOYSA-N
XLogP3.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Ro 5-4864
CID 1688
Prazepam
CID 4890
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434
Chlorodiazepam
CID 76168
Tetrazepam
CID 25215
Flurazepam Monohydrochloride
CID 37368
2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepine-7-carbonitrile
CID 19011

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one (CID 21065236) is 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one is C#Cc1ccc2c(c1)C(c1ccccc1Cl)=NCC(=O)N2C.
What is the InChIKey of 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is BQSIRVPTCKHWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3.
What are the key properties of 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 308.77 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-ethynyl-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21065236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).