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

C28H27FN6O7S — CID 171356911

IUPAC1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27FN6O7S/c1-14-11-33(8-7-32(14)13-22(36)31-28-30-20-6-5-16(35(40)41)9-21(20)43-28)24-19(29)10-17-23(26(24)42-2)34(15-3-4-15)12-18(25(17)37)27(38)39/h5-6,9-10,12,14-15H,3-4,7-8,11,13H2,1-2H3,(H,38,39)(H,30,31,36)
InChIKeyLLFQBDYGOXZIOW-UHFFFAOYSA-N
MW610.62 g/mol
LogP3.85
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 171356911) has the molecular formula C28H27FN6O7S and a molecular weight of 610.62 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID171356911
Molecular FormulaC28H27FN6O7S
Molecular Weight610.62 g/mol
Exact Mass610.16
IUPAC Name1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H27FN6O7S/c1-14-11-33(8-7-32(14)13-22(36)31-28-30-20-6-5-16(35(40)41)9-21(20)43-28)24-19(29)10-17-23(26(24)42-2)34(15-3-4-15)12-18(25(17)37)27(38)39/h5-6,9-10,12,14-15H,3-4,7-8,11,13H2,1-2H3,(H,38,39)(H,30,31,36)
InChIKeyLLFQBDYGOXZIOW-UHFFFAOYSA-N
XLogP3.85
TPSA160.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitro-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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 171356911) is 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-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-nitro-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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CC(=O)Nc3nc4ccc([N+](=O)[O-])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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LLFQBDYGOXZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O7S/c1-14-11-33(8-7-32(14)13-22(36)31-28-30-20-6-5-16(35(40)41)9-21(20)43-28)24-19(29)10-17-23(26(24)42-2)34(15-3-4-15)12-18(25(17)37)27(38)39/h5-6,9-10,12,14-15H,3-4,7-8,11,13H2,1-2H3,(H,38,39)(H,30,31,36).
What are the key properties of 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-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-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 610.62 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 171356911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).