7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid

C26H28FN3O3 — CID 14651194

IUPAC7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CCN(Cc3ccccc3)CC2)c(C)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C26H28FN3O3/c1-16-21-23(30(19-8-9-19)15-20(25(21)31)26(32)33)17(2)24(22(16)27)29-12-10-28(11-13-29)14-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3,(H,32,33)
InChIKeyHUVNOOBWHCWHBZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.11
Rot. Bonds5

About 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid

7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 14651194) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid
PubChem CID14651194
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(N2CCN(Cc3ccccc3)CC2)c(C)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C26H28FN3O3/c1-16-21-23(30(19-8-9-19)15-20(25(21)31)26(32)33)17(2)24(22(16)27)29-12-10-28(11-13-29)14-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3,(H,32,33)
InChIKeyHUVNOOBWHCWHBZ-UHFFFAOYSA-N
XLogP4.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651176
1-cyclopropyl-6,8-difluoro-5-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 14651197
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 14651175
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
7-chloro-1-cyclopropyl-6-fluoro-8-methyl-4-oxo-5-[(2-phenylacetyl)amino]quinoline-3-carboxylic acid
CID 139799488
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
CID 14098539
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636866
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
5-amino-7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 10738164

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid (CID 14651194) is 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(N2CCN(Cc3ccccc3)CC2)c(C)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is HUVNOOBWHCWHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16-21-23(30(19-8-9-19)15-20(25(21)31)26(32)33)17(2)24(22(16)27)29-12-10-28(11-13-29)14-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3,(H,32,33).
What are the key properties of 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid?
7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14651194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).