7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C26H27ClFN5O9S — CID 70690641

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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\OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C25H23ClFN5O6.CH4O3S/c26-17-5-21-20(36-11-37-21)3-12(17)10-38-30-19-9-31(7-13(19)6-28)24-18(27)4-15-22(33)16(25(34)35)8-32(14-1-2-14)23(15)29-24;1-5(2,3)4/h3-5,8,13-14H,1-2,6-7,9-11,28H2,(H,34,35);1H3,(H,2,3,4)/b30-19+;
InChIKeyNKTOXKNTKKBMSM-QUIZVCAPSA-N
MW640.05 g/mol
LogP2.42
Rot. Bonds7

About 7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70690641) has the molecular formula C26H27ClFN5O9S and a molecular weight of 640.05 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70690641
Molecular FormulaC26H27ClFN5O9S
Molecular Weight640.05 g/mol
Exact Mass639.12
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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\OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C25H23ClFN5O6.CH4O3S/c26-17-5-21-20(36-11-37-21)3-12(17)10-38-30-19-9-31(7-13(19)6-28)24-18(27)4-15-22(33)16(25(34)35)8-32(14-1-2-14)23(15)29-24;1-5(2,3)4/h3-5,8,13-14H,1-2,6-7,9-11,28H2,(H,34,35);1H3,(H,2,3,4)/b30-19+;
InChIKeyNKTOXKNTKKBMSM-QUIZVCAPSA-N
XLogP2.42
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 52.42
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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70690641) is 7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]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\OCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is NKTOXKNTKKBMSM-QUIZVCAPSA-N. The full InChI is InChI=1S/C25H23ClFN5O6.CH4O3S/c26-17-5-21-20(36-11-37-21)3-12(17)10-38-30-19-9-31(7-13(19)6-28)24-18(27)4-15-22(33)16(25(34)35)8-32(14-1-2-14)23(15)29-24;1-5(2,3)4/h3-5,8,13-14H,1-2,6-7,9-11,28H2,(H,34,35);1H3,(H,2,3,4)/b30-19+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 640.05 g/mol, XLogP of 2.42, 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-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70690641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).