7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C26H16F2N2O5 — CID 163696385

IUPAC7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(F)c21
InChIInChI=1S/C26H16F2N2O5/c1-2-30-11-18(26(34)35)25(33)17-10-19(27)21(20(28)22(17)30)29-12-7-8-15-16(9-12)24(32)14-6-4-3-5-13(14)23(15)31/h3-11,29H,2H2,1H3,(H,34,35)
InChIKeyJXIIIYYIAVJUCA-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.52
Rot. Bonds4

About 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 163696385) has the molecular formula C26H16F2N2O5 and a molecular weight of 474.42 g/mol. Its IUPAC name is 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID163696385
Molecular FormulaC26H16F2N2O5
Molecular Weight474.42 g/mol
Exact Mass474.10
IUPAC Name7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(F)c21
InChIInChI=1S/C26H16F2N2O5/c1-2-30-11-18(26(34)35)25(33)17-10-19(27)21(20(28)22(17)30)29-12-7-8-15-16(9-12)24(32)14-6-4-3-5-13(14)23(15)31/h3-11,29H,2H2,1H3,(H,34,35)
InChIKeyJXIIIYYIAVJUCA-UHFFFAOYSA-N
XLogP4.52
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 142634236
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
CID 102466718
1-ethyl-6,8-difluoro-7-[[(2S)-2-hydroxypropyl]amino]-4-oxoquinoline-3-carboxylate
CID 6950069
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139676838
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324

Frequently Asked Questions

What is the IUPAC name of 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 163696385) is 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c(F)c21.
What is the InChIKey of 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JXIIIYYIAVJUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N2O5/c1-2-30-11-18(26(34)35)25(33)17-10-19(27)21(20(28)22(17)30)29-12-7-8-15-16(9-12)24(32)14-6-4-3-5-13(14)23(15)31/h3-11,29H,2H2,1H3,(H,34,35).
What are the key properties of 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9,10-dioxoanthracen-2-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 163696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).