7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C27H31BrFN5O9S — CID 70684325

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cc(Br)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C26H27BrFN5O6.CH4O3S/c1-37-21-5-13(18(27)7-22(21)38-2)12-39-31-20-11-32(9-14(20)8-29)25-19(28)6-16-23(34)17(26(35)36)10-33(15-3-4-15)24(16)30-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,29H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b31-20+;
InChIKeyKPHHGFQOTJSZET-CVHNRXSESA-N
MW700.54 g/mol
LogP2.82
Rot. Bonds9

About 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70684325) has the molecular formula C27H31BrFN5O9S and a molecular weight of 700.54 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)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-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70684325
Molecular FormulaC27H31BrFN5O9S
Molecular Weight700.54 g/mol
Exact Mass699.10
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCOc1cc(Br)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C26H27BrFN5O6.CH4O3S/c1-37-21-5-13(18(27)7-22(21)38-2)12-39-31-20-11-32(9-14(20)8-29)25-19(28)6-16-23(34)17(26(35)36)10-33(15-3-4-15)24(16)30-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,29H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b31-20+;
InChIKeyKPHHGFQOTJSZET-CVHNRXSESA-N
XLogP2.82
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.54
LogP ≤ 52.82
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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Related Compounds

7-[(4Z)-3-(aminomethyl)-4-(1,3-benzodioxol-5-ylmethoxyimino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70682227
7-[(4Z)-3-(aminomethyl)-4-[(3,4-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70682229
7-[(4Z)-3-(aminomethyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70682231
7-[(4Z)-3-(aminomethyl)-4-[(2,3-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70682233
7-[(4Z)-3-(aminomethyl)-4-[(4,5-dimethoxy-2-nitrophenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70682235
7-[(4Z)-3-(aminomethyl)-4-[(3-chloro-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70684327
7-[(4Z)-3-(aminomethyl)-4-[(2-chloro-3,4-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70686483
7-[(4Z)-3-(aminomethyl)-4-[(2,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70688576
7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70688578
7-[(4Z)-3-(aminomethyl)-4-[(2,6-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 70688580
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
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

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)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-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70684325) is 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)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-[(2-bromo-4,5-dimethoxyphenyl)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-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is COc1cc(Br)c(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2CN)cc1OC.CS(=O)(=O)O.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is KPHHGFQOTJSZET-CVHNRXSESA-N. The full InChI is InChI=1S/C26H27BrFN5O6.CH4O3S/c1-37-21-5-13(18(27)7-22(21)38-2)12-39-31-20-11-32(9-14(20)8-29)25-19(28)6-16-23(34)17(26(35)36)10-33(15-3-4-15)24(16)30-25;1-5(2,3)4/h5-7,10,14-15H,3-4,8-9,11-12,29H2,1-2H3,(H,35,36);1H3,(H,2,3,4)/b31-20+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(2-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 700.54 g/mol, XLogP of 2.82, 9 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-bromo-4,5-dimethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70684325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).