2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid

C17H12ClFN2O2 — CID 70572292

IUPAC2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
SMILESO=C(O)C=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H12ClFN2O2/c18-10-5-6-15-13(7-10)17(12-3-1-2-4-14(12)19)20-9-11(21-15)8-16(22)23/h1-8,21H,9H2,(H,22,23)
InChIKeyGSXHVLNNXLTKIJ-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.71
Rot. Bonds2

About 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid

2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid (PubChem CID 70572292) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
PubChem CID70572292
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC Name2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
SMILESO=C(O)C=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1
InChIInChI=1S/C17H12ClFN2O2/c18-10-5-6-15-13(7-10)17(12-3-1-2-4-14(12)19)20-9-11(21-15)8-16(22)23/h1-8,21H,9H2,(H,22,23)
InChIKeyGSXHVLNNXLTKIJ-UHFFFAOYSA-N
XLogP3.71
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid (CID 70572292) is 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid is O=C(O)C=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1.
What is the InChIKey of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid?
The InChIKey is GSXHVLNNXLTKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c18-10-5-6-15-13(7-10)17(12-3-1-2-4-14(12)19)20-9-11(21-15)8-16(22)23/h1-8,21H,9H2,(H,22,23).
What are the key properties of 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid?
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid has a molecular weight of 330.75 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid is sourced from PubChem (CID 70572292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).