1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C32H28Cl2FN5O3 — CID 127026925

IUPAC1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H28Cl2FN5O3/c33-20-6-5-19(24(34)13-20)16-40-27-4-2-1-3-26(27)36-30(40)18-37-9-11-38(12-10-37)29-15-28-22(14-25(29)35)31(41)23(32(42)43)17-39(28)21-7-8-21/h1-6,13-15,17,21H,7-12,16,18H2,(H,42,43)
InChIKeyDLQYQGDWTQGOSE-UHFFFAOYSA-N
MW620.51 g/mol
LogP6.20
Rot. Bonds7

About 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 127026925) has the molecular formula C32H28Cl2FN5O3 and a molecular weight of 620.51 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID127026925
Molecular FormulaC32H28Cl2FN5O3
Molecular Weight620.51 g/mol
Exact Mass619.16
IUPAC Name1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)CC3)c(F)cc2c1=O
InChIInChI=1S/C32H28Cl2FN5O3/c33-20-6-5-19(24(34)13-20)16-40-27-4-2-1-3-26(27)36-30(40)18-37-9-11-38(12-10-37)29-15-28-22(14-25(29)35)31(41)23(32(42)43)17-39(28)21-7-8-21/h1-6,13-15,17,21H,7-12,16,18H2,(H,42,43)
InChIKeyDLQYQGDWTQGOSE-UHFFFAOYSA-N
XLogP6.20
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 127026925) is 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cc4nc5ccccc5n4Cc4ccc(Cl)cc4Cl)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DLQYQGDWTQGOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2FN5O3/c33-20-6-5-19(24(34)13-20)16-40-27-4-2-1-3-26(27)36-30(40)18-37-9-11-38(12-10-37)29-15-28-22(14-25(29)35)31(41)23(32(42)43)17-39(28)21-7-8-21/h1-6,13-15,17,21H,7-12,16,18H2,(H,42,43).
What are the key properties of 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 620.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 127026925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).