1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C43H45F2N3O12 — CID 90387163

IUPAC1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C43H45F2N3O12/c1-25-22-46(38-34(45)21-31-37(40(38)56-3)48(29-11-12-29)23-32(39(31)51)41(52)53)16-17-47(25)43(55)60-24-59-36(50)15-14-35(49)57-18-7-19-58-42(54)26(2)28-10-13-30(33(44)20-28)27-8-5-4-6-9-27/h4-6,8-10,13,20-21,23,25-26,29H,7,11-12,14-19,22,24H2,1-3H3,(H,52,53)
InChIKeyGZRXATNNIDEBMF-UHFFFAOYSA-N
MW833.84 g/mol
LogP6.20
Rot. Bonds16

About 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 90387163) has the molecular formula C43H45F2N3O12 and a molecular weight of 833.84 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID90387163
Molecular FormulaC43H45F2N3O12
Molecular Weight833.84 g/mol
Exact Mass833.30
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C43H45F2N3O12/c1-25-22-46(38-34(45)21-31-37(40(38)56-3)48(29-11-12-29)23-32(39(31)51)41(52)53)16-17-47(25)43(55)60-24-59-36(50)15-14-35(49)57-18-7-19-58-42(54)26(2)28-10-13-30(33(44)20-28)27-8-5-4-6-9-27/h4-6,8-10,13,20-21,23,25-26,29H,7,11-12,14-19,22,24H2,1-3H3,(H,52,53)
InChIKeyGZRXATNNIDEBMF-UHFFFAOYSA-N
XLogP6.20
TPSA180.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.84
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 78427008
1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845476
1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate
CID 154465646
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-[1-[[4-oxo-4-[3-[2-[4-(thiophene-2-carbonyl)phenyl]propanoyloxy]propoxy]butanoyl]oxymethoxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]quinoline-3-carboxylic acid
CID 78427012
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde
CID 90746107
7-[4-[[3-carboxy-3-[[4-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]propanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90387632
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 90387163) is 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C(=O)OCOC(=O)CCC(=O)OCCCOC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GZRXATNNIDEBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N3O12/c1-25-22-46(38-34(45)21-31-37(40(38)56-3)48(29-11-12-29)23-32(39(31)51)41(52)53)16-17-47(25)43(55)60-24-59-36(50)15-14-35(49)57-18-7-19-58-42(54)26(2)28-10-13-30(33(44)20-28)27-8-5-4-6-9-27/h4-6,8-10,13,20-21,23,25-26,29H,7,11-12,14-19,22,24H2,1-3H3,(H,52,53).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 833.84 g/mol, XLogP of 6.20, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90387163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).