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

C22H25F2NO3 — CID 135313389

IUPAC10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2
InChIInChI=1S/C22H25F2NO3/c1-5-6-13-7-14-10-22(4,12(2)3)25-11-17(21(27)28)19(26)9-18(25)15(14)8-16(13)20(23)24/h7-9,11-12,20H,5-6,10H2,1-4H3,(H,27,28)
InChIKeyLTMXMHZUXKEIKD-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.03
Rot. Bonds5

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

10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid (PubChem CID 135313389) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid
PubChem CID135313389
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Name10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid
SMILESCCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2
InChIInChI=1S/C22H25F2NO3/c1-5-6-13-7-14-10-22(4,12(2)3)25-11-17(21(27)28)19(26)9-18(25)15(14)8-16(13)20(23)24/h7-9,11-12,20H,5-6,10H2,1-4H3,(H,27,28)
InChIKeyLTMXMHZUXKEIKD-UHFFFAOYSA-N
XLogP5.03
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid (CID 135313389) is 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid is CCCc1cc2c(cc1C(F)F)-c1cc(=O)c(C(=O)O)cn1C(C)(C(C)C)C2.
What is the InChIKey of 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid?
The InChIKey is LTMXMHZUXKEIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-5-6-13-7-14-10-22(4,12(2)3)25-11-17(21(27)28)19(26)9-18(25)15(14)8-16(13)20(23)24/h7-9,11-12,20H,5-6,10H2,1-4H3,(H,27,28).
What are the key properties of 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid?
10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid has a molecular weight of 389.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-propyl-7H-benzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 135313389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).