methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C19H22FN5O6S — CID 57199945

About methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 57199945) has the molecular formula C19H22FN5O6S and a molecular weight of 467.48 g/mol. Its IUPAC name is methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 57199945
• Molecular Formula: C19H22FN5O6S
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.13
• IUPAC Name: methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CONC1=CN(c2nc3c(cc2F)c(=O)c(C(=O)OS(C)(=O)=O)cn3C2CC2)CC1CN
• InChI: InChI=1S/C19H22FN5O6S/c1-30-23-15-9-24(7-10(15)6-21)18-14(20)5-12-16(26)13(19(27)31-32(2,28)29)8-25(11-3-4-11)17(12)22-18/h5,8-11,23H,3-4,6-7,21H2,1-2H3
• InChIKey: WVEALTHPGLQTPK-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 145.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 57199945) is methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CONC1=CN(c2nc3c(cc2F)c(=O)c(C(=O)OS(C)(=O)=O)cn3C2CC2)CC1CN.

What is the InChIKey of methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is WVEALTHPGLQTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O6S/c1-30-23-15-9-24(7-10(15)6-21)18-14(20)5-12-16(26)13(19(27)31-32(2,28)29)8-25(11-3-4-11)17(12)22-18/h5,8-11,23H,3-4,6-7,21H2,1-2H3.

What are the key properties of methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 57199945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).