1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid

C28H29FN2O6 — CID 71450387

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid
SMILESCOc1c(NC(=O)C2CCC(COc3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H29FN2O6/c1-36-26-23(22(29)13-20-24(26)31(18-11-12-18)14-21(25(20)32)28(34)35)30-27(33)17-9-7-16(8-10-17)15-37-19-5-3-2-4-6-19/h2-6,13-14,16-18H,7-12,15H2,1H3,(H,30,33)(H,34,35)
InChIKeyVPSXNGQDJWCZIZ-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.01
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid (PubChem CID 71450387) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid
PubChem CID71450387
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid
SMILESCOc1c(NC(=O)C2CCC(COc3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H29FN2O6/c1-36-26-23(22(29)13-20-24(26)31(18-11-12-18)14-21(25(20)32)28(34)35)30-27(33)17-9-7-16(8-10-17)15-37-19-5-3-2-4-6-19/h2-6,13-14,16-18H,7-12,15H2,1H3,(H,30,33)(H,34,35)
InChIKeyVPSXNGQDJWCZIZ-UHFFFAOYSA-N
XLogP5.01
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71530288
1-ethyl-6,8-difluoro-7-[[4-[(4-nitrophenoxy)methyl]cyclohexanecarbonyl]amino]-4-oxoquinoline-3-carboxylic acid
CID 71454017
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-6-fluoro-7-[5-(hydroxyamino)-2-pyridinyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 174358631
benzenesulfonic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 42624254
7-[3-(benzylamino)-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 14457301
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid (CID 71450387) is 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid is COc1c(NC(=O)C2CCC(COc3ccccc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid?
The InChIKey is VPSXNGQDJWCZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-36-26-23(22(29)13-20-24(26)31(18-11-12-18)14-21(25(20)32)28(34)35)30-27(33)17-9-7-16(8-10-17)15-37-19-5-3-2-4-6-19/h2-6,13-14,16-18H,7-12,15H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid has a molecular weight of 508.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[[4-(phenoxymethyl)cyclohexanecarbonyl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 71450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).