1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

C20H15FIN3O — CID 15079809

IUPAC1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCCc1cc(=O)nc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H15FIN3O/c1-2-13-10-19(26)24-18-11-23-20(14-5-3-4-6-16(14)21)15-9-12(22)7-8-17(15)25(13)18/h3-10H,2,11H2,1H3
InChIKeyBLDBXXJUEFDIBW-UHFFFAOYSA-N
MW459.26 g/mol
LogP3.89
Rot. Bonds2

About 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one

1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (PubChem CID 15079809) has the molecular formula C20H15FIN3O and a molecular weight of 459.26 g/mol. Its IUPAC name is 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.

Molecular Properties

Compound Name1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
PubChem CID15079809
Molecular FormulaC20H15FIN3O
Molecular Weight459.26 g/mol
Exact Mass459.02
IUPAC Name1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one
SMILESCCc1cc(=O)nc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C20H15FIN3O/c1-2-13-10-19(26)24-18-11-23-20(14-5-3-4-6-16(14)21)15-9-12(22)7-8-17(15)25(13)18/h3-10H,2,11H2,1H3
InChIKeyBLDBXXJUEFDIBW-UHFFFAOYSA-N
XLogP3.89
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The IUPAC name of 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one (CID 15079809) is 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one.
What is the SMILES notation for 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The canonical SMILES for 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is CCc1cc(=O)nc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
The InChIKey is BLDBXXJUEFDIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FIN3O/c1-2-13-10-19(26)24-18-11-23-20(14-5-3-4-6-16(14)21)15-9-12(22)7-8-17(15)25(13)18/h3-10H,2,11H2,1H3.
What are the key properties of 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one?
1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one has a molecular weight of 459.26 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-(2-fluorophenyl)-9-iodo-5H-pyrimido[1,2-a][1,4]benzodiazepin-3-one is sourced from PubChem (CID 15079809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).