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

C24H29F2N3O5 — CID 19691534

IUPAC1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(CF)(NC(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C24H29F2N3O5/c1-13-18-15(14-5-6-14)9-16(21(31)32)20(30)29(18)10-17(26)19(13)28-8-7-24(11-25,12-28)27-22(33)34-23(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,27,33)(H,31,32)
InChIKeyIJLULNYUNNVJNI-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.77
Rot. Bonds5

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

1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 19691534) has the molecular formula C24H29F2N3O5 and a molecular weight of 477.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID19691534
Molecular FormulaC24H29F2N3O5
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(CF)(NC(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C24H29F2N3O5/c1-13-18-15(14-5-6-14)9-16(21(31)32)20(30)29(18)10-17(26)19(13)28-8-7-24(11-25,12-28)27-22(33)34-23(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,27,33)(H,31,32)
InChIKeyIJLULNYUNNVJNI-UHFFFAOYSA-N
XLogP3.77
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 19691534) is 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(N2CCC(CF)(NC(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is IJLULNYUNNVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O5/c1-13-18-15(14-5-6-14)9-16(21(31)32)20(30)29(18)10-17(26)19(13)28-8-7-24(11-25,12-28)27-22(33)34-23(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,27,33)(H,31,32).
What are the key properties of 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-8-[3-(fluoromethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 19691534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).