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

C29H30FN5O5S — CID 171343454

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(C)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C29H30FN5O5S/c1-15-4-7-21-22(10-15)41-29(31-21)32-23(36)14-33-8-9-34(12-16(33)2)25-20(30)11-18-24(27(25)40-3)35(17-5-6-17)13-19(26(18)37)28(38)39/h4,7,10-11,13,16-17H,5-6,8-9,12,14H2,1-3H3,(H,38,39)(H,31,32,36)
InChIKeyBYALWZUWWFDJAG-UHFFFAOYSA-N
MW579.65 g/mol
LogP4.25
Rot. Bonds7

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

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 171343454) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID171343454
Molecular FormulaC29H30FN5O5S
Molecular Weight579.65 g/mol
Exact Mass579.20
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc(C)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C29H30FN5O5S/c1-15-4-7-21-22(10-15)41-29(31-21)32-23(36)14-33-8-9-34(12-16(33)2)25-20(30)11-18-24(27(25)40-3)35(17-5-6-17)13-19(26(18)37)28(38)39/h4,7,10-11,13,16-17H,5-6,8-9,12,14H2,1-3H3,(H,38,39)(H,31,32,36)
InChIKeyBYALWZUWWFDJAG-UHFFFAOYSA-N
XLogP4.25
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.25
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-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 171343454) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3nc4ccc(C)cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is BYALWZUWWFDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-15-4-7-21-22(10-15)41-29(31-21)32-23(36)14-33-8-9-34(12-16(33)2)25-20(30)11-18-24(27(25)40-3)35(17-5-6-17)13-19(26(18)37)28(38)39/h4,7,10-11,13,16-17H,5-6,8-9,12,14H2,1-3H3,(H,38,39)(H,31,32,36).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 579.65 g/mol, XLogP of 4.25, 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-8-methoxy-7-[3-methyl-4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171343454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).