7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C27H30FN5O9S — CID 70688582

IUPAC7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26FN5O6.CH4O3S/c27-19-8-17-23(33)18(26(34)35)11-32(16-2-3-16)24(17)29-25(19)31-10-15(9-28)20(12-31)30-38-13-14-1-4-21-22(7-14)37-6-5-36-21;1-5(2,3)4/h1,4,7-8,11,15-16H,2-3,5-6,9-10,12-13,28H2,(H,34,35);1H3,(H,2,3,4)/b30-20+;
InChIKeySIOAMYBBTWMOTO-BNCTYUPTSA-N
MW619.63 g/mol
LogP1.81
Rot. Bonds7

About 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70688582) has the molecular formula C27H30FN5O9S and a molecular weight of 619.63 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70688582
Molecular FormulaC27H30FN5O9S
Molecular Weight619.63 g/mol
Exact Mass619.17
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26FN5O6.CH4O3S/c27-19-8-17-23(33)18(26(34)35)11-32(16-2-3-16)24(17)29-25(19)31-10-15(9-28)20(12-31)30-38-13-14-1-4-21-22(7-14)37-6-5-36-21;1-5(2,3)4/h1,4,7-8,11,15-16H,2-3,5-6,9-10,12-13,28H2,(H,34,35);1H3,(H,2,3,4)/b30-20+;
InChIKeySIOAMYBBTWMOTO-BNCTYUPTSA-N
XLogP1.81
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70688582) is 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc2c(c1)OCCO2.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is SIOAMYBBTWMOTO-BNCTYUPTSA-N. The full InChI is InChI=1S/C26H26FN5O6.CH4O3S/c27-19-8-17-23(33)18(26(34)35)11-32(16-2-3-16)24(17)29-25(19)31-10-15(9-28)20(12-31)30-38-13-14-1-4-21-22(7-14)37-6-5-36-21;1-5(2,3)4/h1,4,7-8,11,15-16H,2-3,5-6,9-10,12-13,28H2,(H,34,35);1H3,(H,2,3,4)/b30-20+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 619.63 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70688582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).