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

C23H16ClF5N3O+ — CID 175560631

IUPAC8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
SMILESCCO/C=C/c1cnc2[n+](c1)-c1ccc(C(F)(F)F)c(Cl)c1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C23H16ClF5N3O/c1-2-33-9-8-13-10-30-18-11-31-22(19-15(25)4-3-5-16(19)26)20-17(32(18)12-13)7-6-14(21(20)24)23(27,28)29/h3-10,12H,2,11H2,1H3/q+1/b9-8+
InChIKeyDUEDVLYIOMKOSW-CMDGGOBGSA-N
MW480.84 g/mol
LogP5.67
Rot. Bonds4

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

8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium (PubChem CID 175560631) has the molecular formula C23H16ClF5N3O+ and a molecular weight of 480.84 g/mol. Its IUPAC name is 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium.

Molecular Properties

Compound Name8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
PubChem CID175560631
Molecular FormulaC23H16ClF5N3O+
Molecular Weight480.84 g/mol
Exact Mass480.09
IUPAC Name8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium
SMILESCCO/C=C/c1cnc2[n+](c1)-c1ccc(C(F)(F)F)c(Cl)c1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C23H16ClF5N3O/c1-2-33-9-8-13-10-30-18-11-31-22(19-15(25)4-3-5-16(19)26)20-17(32(18)12-13)7-6-14(21(20)24)23(27,28)29/h3-10,12H,2,11H2,1H3/q+1/b9-8+
InChIKeyDUEDVLYIOMKOSW-CMDGGOBGSA-N
XLogP5.67
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.84
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The IUPAC name of 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium (CID 175560631) is 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium.
What is the SMILES notation for 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The canonical SMILES for 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium is CCO/C=C/c1cnc2[n+](c1)-c1ccc(C(F)(F)F)c(Cl)c1C(c1c(F)cccc1F)=NC2.
What is the InChIKey of 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
The InChIKey is DUEDVLYIOMKOSW-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H16ClF5N3O/c1-2-33-9-8-13-10-30-18-11-31-22(19-15(25)4-3-5-16(19)26)20-17(32(18)12-13)7-6-14(21(20)24)23(27,28)29/h3-10,12H,2,11H2,1H3/q+1/b9-8+.
What are the key properties of 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium?
8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium has a molecular weight of 480.84 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2,6-difluorophenyl)-2-[(E)-2-ethoxyethenyl]-9-(trifluoromethyl)-5H-pyrimido[1,2-a][1,4]benzodiazepin-12-ium is sourced from PubChem (CID 175560631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).