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

C21H19F2NO3 — CID 135313519

IUPAC10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2
InChIInChI=1S/C21H19F2NO3/c1-5-12-6-13-9-21(4,11(2)3)24-10-16(20(26)27)18(25)8-17(24)14(13)7-15(12)19(22)23/h1,6-8,10-11,19H,9H2,2-4H3,(H,26,27)
InChIKeyDPJJDZVUQCGBDO-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.06
Rot. Bonds3

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

10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (PubChem CID 135313519) has the molecular formula C21H19F2NO3 and a molecular weight of 371.38 g/mol. Its IUPAC name is 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
PubChem CID135313519
Molecular FormulaC21H19F2NO3
Molecular Weight371.38 g/mol
Exact Mass371.13
IUPAC Name10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESC#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2
InChIInChI=1S/C21H19F2NO3/c1-5-12-6-13-9-21(4,11(2)3)24-10-16(20(26)27)18(25)8-17(24)14(13)7-15(12)19(22)23/h1,6-8,10-11,19H,9H2,2-4H3,(H,26,27)
InChIKeyDPJJDZVUQCGBDO-UHFFFAOYSA-N
XLogP4.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid (CID 135313519) is 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is C#Cc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2.
What is the InChIKey of 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
The InChIKey is DPJJDZVUQCGBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO3/c1-5-12-6-13-9-21(4,11(2)3)24-10-16(20(26)27)18(25)8-17(24)14(13)7-15(12)19(22)23/h1,6-8,10-11,19H,9H2,2-4H3,(H,26,27).
What are the key properties of 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid?
10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(difluoromethyl)-9-ethynyl-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135313519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).