9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium

C18H10BrClF2N3+ — CID 175560702

IUPAC9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
SMILESFc1cccc(F)c1C1=NCc2nccc[n+]2-c2ccc(Br)c(Cl)c21
InChIInChI=1S/C18H10BrClF2N3/c19-10-5-6-13-16(17(10)20)18(15-11(21)3-1-4-12(15)22)24-9-14-23-7-2-8-25(13)14/h1-8H,9H2/q+1
InChIKeyWOMKETUOJAEYNJ-UHFFFAOYSA-N
MW421.65 g/mol
LogP4.40
Rot. Bonds1

About 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium

9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium (PubChem CID 175560702) has the molecular formula C18H10BrClF2N3+ and a molecular weight of 421.65 g/mol. Its IUPAC name is 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium.

Molecular Properties

Compound Name9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
PubChem CID175560702
Molecular FormulaC18H10BrClF2N3+
Molecular Weight421.65 g/mol
Exact Mass419.97
IUPAC Name9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
SMILESFc1cccc(F)c1C1=NCc2nccc[n+]2-c2ccc(Br)c(Cl)c21
InChIInChI=1S/C18H10BrClF2N3/c19-10-5-6-13-16(17(10)20)18(15-11(21)3-1-4-12(15)22)24-9-14-23-7-2-8-25(13)14/h1-8H,9H2/q+1
InChIKeyWOMKETUOJAEYNJ-UHFFFAOYSA-N
XLogP4.40
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The IUPAC name of 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium (CID 175560702) is 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium.
What is the SMILES notation for 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The canonical SMILES for 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium is Fc1cccc(F)c1C1=NCc2nccc[n+]2-c2ccc(Br)c(Cl)c21.
What is the InChIKey of 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The InChIKey is WOMKETUOJAEYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClF2N3/c19-10-5-6-13-16(17(10)20)18(15-11(21)3-1-4-12(15)22)24-9-14-23-7-2-8-25(13)14/h1-8H,9H2/q+1.
What are the key properties of 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium has a molecular weight of 421.65 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium is sourced from PubChem (CID 175560702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).