6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one

C25H27F2N3O2+2 — CID 91588536

IUPAC6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C25H26F2N3O2/c1-4-6-25(3)13-18(21-14-29-9-7-28-23(29)24(31)32-21)17-11-16(26)12-19(27)22(17)20-10-15(2)5-8-30(20)25/h5,7-12,18,21H,4,6,13-14H2,1-3H3/q+1/p+1
InChIKeyRBPAFYRUHGXOCB-UHFFFAOYSA-O
MW439.51 g/mol
LogP4.09
Rot. Bonds3

About 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one

6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91588536) has the molecular formula C25H27F2N3O2+2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91588536
Molecular FormulaC25H27F2N3O2+2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
SMILESCCCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21
InChIInChI=1S/C25H26F2N3O2/c1-4-6-25(3)13-18(21-14-29-9-7-28-23(29)24(31)32-21)17-11-16(26)12-19(27)22(17)20-10-15(2)5-8-30(20)25/h5,7-12,18,21H,4,6,13-14H2,1-3H3/q+1/p+1
InChIKeyRBPAFYRUHGXOCB-UHFFFAOYSA-O
XLogP4.09
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-[2,6-difluoro-4-[1-(methylamino)cyclopropyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626402
7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90885773
6-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 90888177
6-ethyl-10,12-difluoro-6-methyl-8-(8-oxo-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-11-carbonitrile
CID 91046416
6-(7,7-diethyl-9,11-difluoro-2-methyl-6H-benzo[a]quinolizin-5-ium-6-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 91114559
6-(6,6-Diethyl-10,12-difluoro-2,11-dimethyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91280179
6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91292138
6-[6,6-diethyl-9,11-difluoro-2-(3-methylhept-5-enyl)-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91397620
3-(6,6-Diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one
CID 91448309
6-[6-ethyl-9,11-difluoro-2-pentyl-6-propan-2-yl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 91511056
6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91565003
6,6-diethyl-9,11-difluoro-2-methyl-7-(7-oxo-1,5-dihydroimidazo[1,2-c][1,3]oxazol-4-ium-5-yl)-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 91805286

Frequently Asked Questions

What is the IUPAC name of 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one (CID 91588536) is 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one is CCCC1(C)CC(C2C[n+]3cc[nH]c3C(=O)O2)c2cc(F)cc(F)c2-c2cc(C)cc[n+]21.
What is the InChIKey of 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is RBPAFYRUHGXOCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26F2N3O2/c1-4-6-25(3)13-18(21-14-29-9-7-28-23(29)24(31)32-21)17-11-16(26)12-19(27)22(17)20-10-15(2)5-8-30(20)25/h5,7-12,18,21H,4,6,13-14H2,1-3H3/q+1/p+1.
What are the key properties of 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one?
6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 439.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10,12-difluoro-2,6-dimethyl-6-propyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-5,6-dihydro-1H-imidazo[2,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91588536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).