7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one

C15H11ClFIN2O2 — CID 137458119

IUPAC7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(O)NC(c2ccccc2F)c2cc(Cl)ccc2N1I
InChIInChI=1S/C15H11ClFIN2O2/c16-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)17)19-14(21)15(22)20(12)18/h1-7,13-14,19,21H
InChIKeyIUQALMSPCYDVEN-UHFFFAOYSA-N
MW432.62 g/mol
LogP3.17
Rot. Bonds1

About 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one

7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one (PubChem CID 137458119) has the molecular formula C15H11ClFIN2O2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one
PubChem CID137458119
Molecular FormulaC15H11ClFIN2O2
Molecular Weight432.62 g/mol
Exact Mass431.95
IUPAC Name7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(O)NC(c2ccccc2F)c2cc(Cl)ccc2N1I
InChIInChI=1S/C15H11ClFIN2O2/c16-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)17)19-14(21)15(22)20(12)18/h1-7,13-14,19,21H
InChIKeyIUQALMSPCYDVEN-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one (CID 137458119) is 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one is O=C1C(O)NC(c2ccccc2F)c2cc(Cl)ccc2N1I.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The InChIKey is IUQALMSPCYDVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFIN2O2/c16-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)17)19-14(21)15(22)20(12)18/h1-7,13-14,19,21H.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one has a molecular weight of 432.62 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-iodo-4,5-dihydro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 137458119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).