[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium

C28H24ClF3N3O7+ — CID 153429431

IUPAC[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium
SMILESCCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([NH+]=O)c2c1=O
InChIInChI=1S/C28H23ClF3N3O7/c1-4-42-28(38)16-11-35(26-21(27(16)37)25(34-39)24(32)23(31)22(26)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(40-2)8-20(13)41-3/h5-9,11,33,36H,4,10,12H2,1-3H3/p+1
InChIKeyXMHMVDQSOPUAPV-UHFFFAOYSA-O
MW606.96 g/mol
LogP3.84
Rot. Bonds10

About [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium

[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium (PubChem CID 153429431) has the molecular formula C28H24ClF3N3O7+ and a molecular weight of 606.96 g/mol. Its IUPAC name is [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium.

Molecular Properties

Compound Name[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium
PubChem CID153429431
Molecular FormulaC28H24ClF3N3O7+
Molecular Weight606.96 g/mol
Exact Mass606.12
IUPAC Name[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium
SMILESCCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([NH+]=O)c2c1=O
InChIInChI=1S/C28H23ClF3N3O7/c1-4-42-28(38)16-11-35(26-21(27(16)37)25(34-39)24(32)23(31)22(26)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(40-2)8-20(13)41-3/h5-9,11,33,36H,4,10,12H2,1-3H3/p+1
InChIKeyXMHMVDQSOPUAPV-UHFFFAOYSA-O
XLogP3.84
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.96
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium with MolForge

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Related Compounds

ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
CID 138556188
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121268
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 54054955
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
ethyl 5-methoxy-1-(3-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 139890841
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 23284680

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium?
The IUPAC name of [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium (CID 153429431) is [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium.
What is the SMILES notation for [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium?
The canonical SMILES for [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium is CCOC(=O)c1cn(-c2cc(NCc3ccc(OC)cc3OC)c(F)cc2CO)c2c(Cl)c(F)c(F)c([NH+]=O)c2c1=O.
What is the InChIKey of [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium?
The InChIKey is XMHMVDQSOPUAPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23ClF3N3O7/c1-4-42-28(38)16-11-35(26-21(27(16)37)25(34-39)24(32)23(31)22(26)29)19-9-18(17(30)7-14(19)12-36)33-10-13-5-6-15(40-2)8-20(13)41-3/h5-9,11,33,36H,4,10,12H2,1-3H3/p+1.
What are the key properties of [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium?
[8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium has a molecular weight of 606.96 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-3-ethoxycarbonyl-6,7-difluoro-4-oxoquinolin-5-yl]-oxoazanium is sourced from PubChem (CID 153429431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).