ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

C18H14ClFN2O3 — CID 3299

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IUPACethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
InChIKeyCUCHJCMWNFEYOM-UHFFFAOYSA-N
MW360.77 g/mol
LogP3.20
Rot. Bonds3

About ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate (PubChem CID 3299) has the molecular formula C18H14ClFN2O3 and a molecular weight of 360.77 g/mol. Its IUPAC name is ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
PubChem CID3299
Molecular FormulaC18H14ClFN2O3
Molecular Weight360.77 g/mol
Exact Mass360.07
IUPAC Nameethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
InChIKeyCUCHJCMWNFEYOM-UHFFFAOYSA-N
XLogP3.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Clorazepate
CID 2809
Desalkylflurazepam
CID 4540
Clorazepate Dipotassium
CID 167305
(+-)-Oxazepam acetate
CID 102697
(3S)-7-Chloro-3-isopropyl-5-phenyl-1,3-dihydrobenzo(e)(1,4)diazepin-2-one
CID 39762
Lorazepam acetate
CID 17836
7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 38237
Clorazepate Monopotassium
CID 23691043
N-Desalkyl-3-hydroxyflurazepam
CID 28648
7-Chloro-5-(2,6-difluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 23275763
3-(Acetyloxy)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 13604320
(4-Chloro-2-trifluoromethyl-phenyl)-carbamic acid 1-[(3-dimethylcarbamoylallylcarbamoyl)-methyl]-(3R)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylmethyl ester
CID 44572422

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate (CID 3299) is ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate is CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The InChIKey is CUCHJCMWNFEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23).
What are the key properties of ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate has a molecular weight of 360.77 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 3299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).