1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

C20H23FN4O5 — CID 139803404

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIInChI=1S/C20H23FN4O5/c1-10(2)30-20(29)22-11-5-6-24(8-11)18-15(21)7-13-16(26)14(19(27)28)9-25(12-3-4-12)17(13)23-18/h7,9-12H,3-6,8H2,1-2H3,(H,22,29)(H,27,28)/t11-/m0/s1
InChIKeyZDISPEDJRYOOHX-NSHDSACASA-N
MW418.43 g/mol
LogP2.28
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 139803404) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
PubChem CID139803404
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)OC(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
InChIInChI=1S/C20H23FN4O5/c1-10(2)30-20(29)22-11-5-6-24(8-11)18-15(21)7-13-16(26)14(19(27)28)9-25(12-3-4-12)17(13)23-18/h7,9-12H,3-6,8H2,1-2H3,(H,22,29)(H,27,28)/t11-/m0/s1
InChIKeyZDISPEDJRYOOHX-NSHDSACASA-N
XLogP2.28
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3R)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555537
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555586
1-cyclopropyl-7-[3-(2,6-diaminohexanoylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;dihydrochloride
CID 67837147
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
1-cyclopropyl-6-fluoro-7-[3-[1-[formyl-[(2-methylpropan-2-yl)oxy]amino]ethyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57158760
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyridin-4-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 15231291
[7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 67906903
disodium;7-[3-[[(5S,6S)-2-carboxylato-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxycarbonylamino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 67709471
1-cyclopropyl-6-fluoro-7-[4-[4-(1-hydroxyethyl)triazol-1-yl]piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46889092

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid (CID 139803404) is 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is CC(C)OC(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ZDISPEDJRYOOHX-NSHDSACASA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-10(2)30-20(29)22-11-5-6-24(8-11)18-15(21)7-13-16(26)14(19(27)28)9-25(12-3-4-12)17(13)23-18/h7,9-12H,3-6,8H2,1-2H3,(H,22,29)(H,27,28)/t11-/m0/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 139803404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).