1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C29H30F2N4O8 — CID 155774665

IUPAC1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)Nc4ccc(C(=O)OC)c(O)c4)C(C)C3)c(F)c21
InChIInChI=1S/C29H30F2N4O8/c1-4-33-14-19(28(40)41)27(39)18-12-20(30)26(24(31)25(18)33)34-9-10-35(15(2)13-34)23(38)8-7-22(37)32-16-5-6-17(21(36)11-16)29(42)43-3/h5-6,11-12,14-15,36H,4,7-10,13H2,1-3H3,(H,32,37)(H,40,41)
InChIKeyDALICQMQGFVLHD-UHFFFAOYSA-N
MW600.58 g/mol
LogP2.95
Rot. Bonds8

About 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 155774665) has the molecular formula C29H30F2N4O8 and a molecular weight of 600.58 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID155774665
Molecular FormulaC29H30F2N4O8
Molecular Weight600.58 g/mol
Exact Mass600.20
IUPAC Name1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)Nc4ccc(C(=O)OC)c(O)c4)C(C)C3)c(F)c21
InChIInChI=1S/C29H30F2N4O8/c1-4-33-14-19(28(40)41)27(39)18-12-20(30)26(24(31)25(18)33)34-9-10-35(15(2)13-34)23(38)8-7-22(37)32-16-5-6-17(21(36)11-16)29(42)43-3/h5-6,11-12,14-15,36H,4,7-10,13H2,1-3H3,(H,32,37)(H,40,41)
InChIKeyDALICQMQGFVLHD-UHFFFAOYSA-N
XLogP2.95
TPSA158.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 155774665) is 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCC(=O)Nc4ccc(C(=O)OC)c(O)c4)C(C)C3)c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DALICQMQGFVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O8/c1-4-33-14-19(28(40)41)27(39)18-12-20(30)26(24(31)25(18)33)34-9-10-35(15(2)13-34)23(38)8-7-22(37)32-16-5-6-17(21(36)11-16)29(42)43-3/h5-6,11-12,14-15,36H,4,7-10,13H2,1-3H3,(H,32,37)(H,40,41).
What are the key properties of 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 600.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-[4-[4-(3-hydroxy-4-methoxycarbonylanilino)-4-oxobutanoyl]-3-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155774665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).