2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde

C19H23F2N3O2 — CID 175207841

IUPAC2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde
SMILESCCn1cc(CC=O)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C19H23F2N3O2/c1-4-23-11-13(5-8-25)19(26)14-9-15(20)18(16(21)17(14)23)24-7-6-22(3)12(2)10-24/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyTUHDRPJHMFJUPV-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.18
Rot. Bonds4

About 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde

2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde (PubChem CID 175207841) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde
PubChem CID175207841
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde
SMILESCCn1cc(CC=O)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C19H23F2N3O2/c1-4-23-11-13(5-8-25)19(26)14-9-15(20)18(16(21)17(14)23)24-7-6-22(3)12(2)10-24/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyTUHDRPJHMFJUPV-UHFFFAOYSA-N
XLogP2.18
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
1-ethyl-6,8-difluoro-7-[4-[methoxy(methyl)phosphoryl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 143187191
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
1-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]-3-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]urea
CID 175436520
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-[(E)-[7-(4,5-dimethyl-1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]methylideneamino]-3-phenylthiourea
CID 172956603
7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175132181
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67754534
7-[4-[2-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxyethyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 141343722
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea
CID 175407457
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277712

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde?
The IUPAC name of 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde (CID 175207841) is 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde?
The canonical SMILES for 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde is CCn1cc(CC=O)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21.
What is the InChIKey of 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde?
The InChIKey is TUHDRPJHMFJUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-4-23-11-13(5-8-25)19(26)14-9-15(20)18(16(21)17(14)23)24-7-6-22(3)12(2)10-24/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde?
2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde has a molecular weight of 363.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde is sourced from PubChem (CID 175207841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).