8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

C34H34ClF3N4O4 — CID 58967208

IUPAC8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
SMILESCc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(CN6CCCC6)cc5)c4c3OC(F)(F)Cl)CC2)c(C)c1
InChIInChI=1S/C34H34ClF3N4O4/c1-21-5-10-28(22(2)17-21)40-13-15-41(16-14-40)30-27(36)18-25-29(32(30)46-34(35,37)38)42(20-26(31(25)43)33(44)45)24-8-6-23(7-9-24)19-39-11-3-4-12-39/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3,(H,44,45)
InChIKeyBQRCSPZKRPKPFU-UHFFFAOYSA-N
MW655.12 g/mol
LogP6.54
Rot. Bonds8

About 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (PubChem CID 58967208) has the molecular formula C34H34ClF3N4O4 and a molecular weight of 655.12 g/mol. Its IUPAC name is 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
PubChem CID58967208
Molecular FormulaC34H34ClF3N4O4
Molecular Weight655.12 g/mol
Exact Mass654.22
IUPAC Name8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
SMILESCc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(CN6CCCC6)cc5)c4c3OC(F)(F)Cl)CC2)c(C)c1
InChIInChI=1S/C34H34ClF3N4O4/c1-21-5-10-28(22(2)17-21)40-13-15-41(16-14-40)30-27(36)18-25-29(32(30)46-34(35,37)38)42(20-26(31(25)43)33(44)45)24-8-6-23(7-9-24)19-39-11-3-4-12-39/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3,(H,44,45)
InChIKeyBQRCSPZKRPKPFU-UHFFFAOYSA-N
XLogP6.54
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.12
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid (CID 58967208) is 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is Cc1ccc(N2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(-c5ccc(CN6CCCC6)cc5)c4c3OC(F)(F)Cl)CC2)c(C)c1.
What is the InChIKey of 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
The InChIKey is BQRCSPZKRPKPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N4O4/c1-21-5-10-28(22(2)17-21)40-13-15-41(16-14-40)30-27(36)18-25-29(32(30)46-34(35,37)38)42(20-26(31(25)43)33(44)45)24-8-6-23(7-9-24)19-39-11-3-4-12-39/h5-10,17-18,20H,3-4,11-16,19H2,1-2H3,(H,44,45).
What are the key properties of 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid?
8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid has a molecular weight of 655.12 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[chloro(difluoro)methoxy]-7-[4-(2,4-dimethylphenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 58967208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).