7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C22H15F2IN2O2 — CID 3358730

IUPAC7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2I)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28)
InChIKeyCLYGQDPDKQOCRB-UHFFFAOYSA-N
MW504.27 g/mol
LogP4.75
Rot. Bonds2

About 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 3358730) has the molecular formula C22H15F2IN2O2 and a molecular weight of 504.27 g/mol. Its IUPAC name is 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID3358730
Molecular FormulaC22H15F2IN2O2
Molecular Weight504.27 g/mol
Exact Mass504.01
IUPAC Name7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)c2ccccc2I)C(c2ccc(F)cc2)c2cc(F)ccc2N1
InChIInChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28)
InChIKeyCLYGQDPDKQOCRB-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 3358730) is 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)c2ccccc2I)C(c2ccc(F)cc2)c2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is CLYGQDPDKQOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2IN2O2/c23-14-7-5-13(6-8-14)21-17-11-15(24)9-10-19(17)26-20(28)12-27(21)22(29)16-3-1-2-4-18(16)25/h1-11,21H,12H2,(H,26,28).
What are the key properties of 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 504.27 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(4-fluorophenyl)-4-(2-iodobenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3358730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).