8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C29H24FNO5 — CID 19691440

IUPAC8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(CC(=O)OC(c2ccccc2)c2ccccc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C29H24FNO5/c1-17-21(15-25(32)36-27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)24(30)16-31-26(17)22(18-12-13-18)14-23(28(31)33)29(34)35/h2-11,14,16,18,27H,12-13,15H2,1H3,(H,34,35)
InChIKeyLYFXDZCHAFXPJL-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.20
Rot. Bonds7

About 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 19691440) has the molecular formula C29H24FNO5 and a molecular weight of 485.51 g/mol. Its IUPAC name is 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID19691440
Molecular FormulaC29H24FNO5
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Name8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(CC(=O)OC(c2ccccc2)c2ccccc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C29H24FNO5/c1-17-21(15-25(32)36-27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)24(30)16-31-26(17)22(18-12-13-18)14-23(28(31)33)29(34)35/h2-11,14,16,18,27H,12-13,15H2,1H3,(H,34,35)
InChIKeyLYFXDZCHAFXPJL-UHFFFAOYSA-N
XLogP5.20
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 19691440) is 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(CC(=O)OC(c2ccccc2)c2ccccc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is LYFXDZCHAFXPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO5/c1-17-21(15-25(32)36-27(19-8-4-2-5-9-19)20-10-6-3-7-11-20)24(30)16-31-26(17)22(18-12-13-18)14-23(28(31)33)29(34)35/h2-11,14,16,18,27H,12-13,15H2,1H3,(H,34,35).
What are the key properties of 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 485.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzhydryloxy-2-oxoethyl)-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 19691440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).