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

C23H28FN3O5 — CID 19691211

IUPAC1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C23H28FN3O5/c1-12-18-15(13-5-6-13)9-16(21(29)30)20(28)27(18)11-17(24)19(12)26-8-7-14(10-26)25-22(31)32-23(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,25,31)(H,29,30)
InChIKeyCQPNIVGLAJWGMR-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.43
Rot. Bonds4

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

1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 19691211) has the molecular formula C23H28FN3O5 and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID19691211
Molecular FormulaC23H28FN3O5
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1c(N2CCC(NC(=O)OC(C)(C)C)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
InChIInChI=1S/C23H28FN3O5/c1-12-18-15(13-5-6-13)9-16(21(29)30)20(28)27(18)11-17(24)19(12)26-8-7-14(10-26)25-22(31)32-23(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,25,31)(H,29,30)
InChIKeyCQPNIVGLAJWGMR-UHFFFAOYSA-N
XLogP3.43
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.43
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-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid (CID 19691211) is 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is Cc1c(N2CCC(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-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is CQPNIVGLAJWGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5/c1-12-18-15(13-5-6-13)9-16(21(29)30)20(28)27(18)11-17(24)19(12)26-8-7-14(10-26)25-22(31)32-23(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,25,31)(H,29,30).
What are the key properties of 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid?
1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-fluoro-9-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 19691211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).