3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol

C18H10F4N3O+ — CID 175578739

IUPAC3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol
SMILESOc1ccc(F)c(C2=NCc3nccc[n+]3-c3ccc(F)c(F)c32)c1F
InChIInChI=1S/C18H9F4N3O/c19-9-3-5-12(26)17(22)14(9)18-15-11(4-2-10(20)16(15)21)25-7-1-6-23-13(25)8-24-18/h1-7H,8H2/p+1
InChIKeyMPAMPVGHKWXHGU-UHFFFAOYSA-O
MW360.29 g/mol
LogP2.97
Rot. Bonds1

About 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol

3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol (PubChem CID 175578739) has the molecular formula C18H10F4N3O+ and a molecular weight of 360.29 g/mol. Its IUPAC name is 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol.

Molecular Properties

Compound Name3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol
PubChem CID175578739
Molecular FormulaC18H10F4N3O+
Molecular Weight360.29 g/mol
Exact Mass360.08
IUPAC Name3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol
SMILESOc1ccc(F)c(C2=NCc3nccc[n+]3-c3ccc(F)c(F)c32)c1F
InChIInChI=1S/C18H9F4N3O/c19-9-3-5-12(26)17(22)14(9)18-15-11(4-2-10(20)16(15)21)25-7-1-6-23-13(25)8-24-18/h1-7H,8H2/p+1
InChIKeyMPAMPVGHKWXHGU-UHFFFAOYSA-O
XLogP2.97
TPSA49.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol?
The IUPAC name of 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol (CID 175578739) is 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol.
What is the SMILES notation for 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol?
The canonical SMILES for 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol is Oc1ccc(F)c(C2=NCc3nccc[n+]3-c3ccc(F)c(F)c32)c1F.
What is the InChIKey of 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol?
The InChIKey is MPAMPVGHKWXHGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H9F4N3O/c19-9-3-5-12(26)17(22)14(9)18-15-11(4-2-10(20)16(15)21)25-7-1-6-23-13(25)8-24-18/h1-7H,8H2/p+1.
What are the key properties of 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol?
3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol has a molecular weight of 360.29 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,9-difluoro-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium-7-yl)-2,4-difluorophenol is sourced from PubChem (CID 175578739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).