1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C31H29F2N5O3 — CID 127025708

IUPAC1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc21
InChIInChI=1S/C31H29F2N5O3/c1-2-36-18-23(31(40)41)30(39)22-15-24(33)28(16-27(22)36)37-12-10-35(11-13-37)19-29-34-25-8-3-4-9-26(25)38(29)17-20-6-5-7-21(32)14-20/h3-9,14-16,18H,2,10-13,17,19H2,1H3,(H,40,41)
InChIKeyBOUWKTSDBUVXIG-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.72
Rot. Bonds7

About 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 127025708) has the molecular formula C31H29F2N5O3 and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID127025708
Molecular FormulaC31H29F2N5O3
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc21
InChIInChI=1S/C31H29F2N5O3/c1-2-36-18-23(31(40)41)30(39)22-15-24(33)28(16-27(22)36)37-12-10-35(11-13-37)19-29-34-25-8-3-4-9-26(25)38(29)17-20-6-5-7-21(32)14-20/h3-9,14-16,18H,2,10-13,17,19H2,1H3,(H,40,41)
InChIKeyBOUWKTSDBUVXIG-UHFFFAOYSA-N
XLogP4.72
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

5-Fluoro-1-[[4-(4-methylimidazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46232995
5-Fluoro-4-oxo-1-[[4-(4-phenylimidazol-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 46233031
1-[[4-(Benzimidazol-1-yl)phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46233061
5-Fluoro-4-oxo-1-[(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46233063
1-[[4-(4-Methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46885942
3-Quinolinecarboxylic acid, 1,4-dihydro-6,8-difluoro-1-ethyl-7-(4-methyl-1H-imidazol-1-yl)-4-oxo-, hydrate (2:1)
CID 44146398
1-Cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127026925
9-Cyclopropyl-2-(4-fluorophenyl)-4-fluoro-6-oxo-6,9-dihydro-1h-imidazo [4,5-h]quinoline-7-carboxylic acid
CID 129837598
9-cyclopropyl-4-fluoro-6-oxo-2-phenyl-1H-imidazo[4,5-h]quinoline-7-carboxylic acid
CID 171344996
9-cyclopropyl-4-fluoro-2-(4-methylphenyl)-6-oxo-1H-imidazo[4,5-h]quinoline-7-carboxylic acid
CID 171347253
RP60556A
CID 484065
7-Fluoro-8-[4-(4-fluorobenzyl)piperazin-1-yl]-1-methyl-4-oxo-1,4-dihydrobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 484066

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 127025708) is 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4nc5ccccc5n4Cc4cccc(F)c4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BOUWKTSDBUVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O3/c1-2-36-18-23(31(40)41)30(39)22-15-24(33)28(16-27(22)36)37-12-10-35(11-13-37)19-29-34-25-8-3-4-9-26(25)38(29)17-20-6-5-7-21(32)14-20/h3-9,14-16,18H,2,10-13,17,19H2,1H3,(H,40,41).
What are the key properties of 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 557.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-[[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127025708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).