[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C35H30Cl2FN9O3 — CID 134131469

IUPAC[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2Cl)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccccc5Cl)nn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C35H30Cl2FN9O3/c36-27-5-1-3-7-30(27)46-18-22(39-41-46)17-43-11-13-44(14-12-43)33-16-32-25(15-29(33)38)34(48)26(20-45(32)24-9-10-24)35(49)50-21-23-19-47(42-40-23)31-8-4-2-6-28(31)37/h1-8,15-16,18-20,24H,9-14,17,21H2
InChIKeyDHQMAFHEODRORA-UHFFFAOYSA-N
MW714.59 g/mol
LogP5.62
Rot. Bonds9

About [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 134131469) has the molecular formula C35H30Cl2FN9O3 and a molecular weight of 714.59 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID134131469
Molecular FormulaC35H30Cl2FN9O3
Molecular Weight714.59 g/mol
Exact Mass713.18
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2Cl)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccccc5Cl)nn4)CC3)c(F)cc2c1=O
InChIInChI=1S/C35H30Cl2FN9O3/c36-27-5-1-3-7-30(27)46-18-22(39-41-46)17-43-11-13-44(14-12-43)33-16-32-25(15-29(33)38)34(48)26(20-45(32)24-9-10-24)35(49)50-21-23-19-47(42-40-23)31-8-4-2-6-28(31)37/h1-8,15-16,18-20,24H,9-14,17,21H2
InChIKeyDHQMAFHEODRORA-UHFFFAOYSA-N
XLogP5.62
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027191
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
7-[4-[[15-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methoxy]-15-oxopentadecanoyl]oxymethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 57402622
7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155805376
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
1-cyclopropyl-7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6477187
1-cyclopropyl-7-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71460514

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 134131469) is [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is O=C(OCc1cn(-c2ccccc2Cl)nn1)c1cn(C2CC2)c2cc(N3CCN(Cc4cn(-c5ccccc5Cl)nn4)CC3)c(F)cc2c1=O.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is DHQMAFHEODRORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30Cl2FN9O3/c36-27-5-1-3-7-30(27)46-18-22(39-41-46)17-43-11-13-44(14-12-43)33-16-32-25(15-29(33)38)34(48)26(20-45(32)24-9-10-24)35(49)50-21-23-19-47(42-40-23)31-8-4-2-6-28(31)37/h1-8,15-16,18-20,24H,9-14,17,21H2.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
[1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 714.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]methyl 7-[4-[[1-(2-chlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 134131469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).