10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

C23H23F2N3O3 — CID 135314047

IUPAC10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C(F)F)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23F2N3O3/c1-12(2)23(3)8-13-5-15(14-9-26-27(4)10-14)17(21(24)25)6-16(13)19-7-20(29)18(22(30)31)11-28(19)23/h5-7,9-12,21H,8H2,1-4H3,(H,30,31)
InChIKeyGEZWJALLBJXJAA-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.48
Rot. Bonds4

About 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid

10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (PubChem CID 135314047) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
PubChem CID135314047
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C(F)F)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C23H23F2N3O3/c1-12(2)23(3)8-13-5-15(14-9-26-27(4)10-14)17(21(24)25)6-16(13)19-7-20(29)18(22(30)31)11-28(19)23/h5-7,9-12,21H,8H2,1-4H3,(H,30,31)
InChIKeyGEZWJALLBJXJAA-UHFFFAOYSA-N
XLogP4.48
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-formyl-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 135313384
ethyl 10-cyclopropyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 142415751
4-(difluoromethyl)-2-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylic acid
CID 65197670
ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
CID 135313512
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6-ethynyl-1,3-dimethylbenzimidazol-2-one
CID 138618706
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
10-methoxy-9-[1-(oxan-4-yl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 146440170
4-[1-(difluoromethyl)pyrazol-4-yl]-2,2-dimethyl-11-oxo-7-propan-2-yl-6,7-dihydro-1H-[1]benzofuro[4,5-a]quinolizine-10-carboxylic acid
CID 146515201
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
9,10-dimethoxy-2-oxospiro[7H-benzo[a]quinolizine-6,3'-oxetane]-3-carboxylic acid
CID 142415746
6-cyclobutyl-10-methoxy-2-oxo-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 146440327
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indole-3-carboxylic acid
CID 138655231

Frequently Asked Questions

What is the IUPAC name of 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (CID 135314047) is 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is CC(C)C1(C)Cc2cc(-c3cnn(C)c3)c(C(F)F)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The InChIKey is GEZWJALLBJXJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-12(2)23(3)8-13-5-15(14-9-26-27(4)10-14)17(21(24)25)6-16(13)19-7-20(29)18(22(30)31)11-28(19)23/h5-7,9-12,21H,8H2,1-4H3,(H,30,31).
What are the key properties of 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(difluoromethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135314047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).