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

C23H29FN4O5 — CID 57158760

IUPAC1-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
SMILESCC(C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1)N(C=O)OC(C)(C)C
InChIInChI=1S/C23H29FN4O5/c1-13(28(12-29)33-23(2,3)4)14-7-8-26(10-14)21-18(24)9-16-19(30)17(22(31)32)11-27(15-5-6-15)20(16)25-21/h9,11-15H,5-8,10H2,1-4H3,(H,31,32)
InChIKeyIUPVZKSKMZVVDA-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.97
Rot. Bonds7

About 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

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 (PubChem CID 57158760) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID57158760
Molecular FormulaC23H29FN4O5
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC Name1-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
SMILESCC(C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1)N(C=O)OC(C)(C)C
InChIInChI=1S/C23H29FN4O5/c1-13(28(12-29)33-23(2,3)4)14-7-8-26(10-14)21-18(24)9-16-19(30)17(22(31)32)11-27(15-5-6-15)20(16)25-21/h9,11-15H,5-8,10H2,1-4H3,(H,31,32)
InChIKeyIUPVZKSKMZVVDA-UHFFFAOYSA-N
XLogP2.97
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 139803404
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529
[7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 67906903
7-[(3R)-3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555537
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
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
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
7-[(3S,4S,5R)-3-amino-4-ethyl-5-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20792060
1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70382679
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-7-[3-[1-[formyl-[(2-methylpropan-2-yl)oxy]amino]ethyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1)N(C=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IUPVZKSKMZVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5/c1-13(28(12-29)33-23(2,3)4)14-7-8-26(10-14)21-18(24)9-16-19(30)17(22(31)32)11-27(15-5-6-15)20(16)25-21/h9,11-15H,5-8,10H2,1-4H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 460.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57158760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).