1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid

C26H27FN2O5 — CID 87223527

IUPAC1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C26H27FN2O5/c1-14-21(17-7-5-15(6-8-17)12-28-25(33)34-26(2,3)4)20(27)13-29-22(14)18(16-9-10-16)11-19(23(29)30)24(31)32/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyYGUUIRBBFPJZRH-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.01
Rot. Bonds5

About 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid

1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 87223527) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID87223527
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C26H27FN2O5/c1-14-21(17-7-5-15(6-8-17)12-28-25(33)34-26(2,3)4)20(27)13-29-22(14)18(16-9-10-16)11-19(23(29)30)24(31)32/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyYGUUIRBBFPJZRH-UHFFFAOYSA-N
XLogP5.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid (CID 87223527) is 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid is Cc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is YGUUIRBBFPJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-14-21(17-7-5-15(6-8-17)12-28-25(33)34-26(2,3)4)20(27)13-29-22(14)18(16-9-10-16)11-19(23(29)30)24(31)32/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,28,33)(H,31,32).
What are the key properties of 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-9-methyl-8-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 87223527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).