1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C28H27F2N5O5S — CID 171348994

IUPAC1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(F)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27F2N5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36)
InChIKeySQFFBEQWHBMUFO-UHFFFAOYSA-N
MW583.62 g/mol
LogP4.08
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 171348994) has the molecular formula C28H27F2N5O5S and a molecular weight of 583.62 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID171348994
Molecular FormulaC28H27F2N5O5S
Molecular Weight583.62 g/mol
Exact Mass583.17
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(F)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27F2N5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36)
InChIKeySQFFBEQWHBMUFO-UHFFFAOYSA-N
XLogP4.08
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 171348994) is 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3nc4ccc(F)cc4s3)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-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SQFFBEQWHBMUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5S/c1-14-11-34(8-7-33(14)13-22(36)32-28-31-20-6-3-15(29)9-21(20)41-28)24-19(30)10-17-23(26(24)40-2)35(16-4-5-16)12-18(25(17)37)27(38)39/h3,6,9-10,12,14,16H,4-5,7-8,11,13H2,1-2H3,(H,38,39)(H,31,32,36).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 583.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).