7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C32H33FN4O5 — CID 58967124

IUPAC7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(c3ccc(C(C)=O)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(CN(C)C)cc3)c12
InChIInChI=1S/C32H33FN4O5/c1-20(38)22-7-11-23(12-8-22)35-13-15-36(16-14-35)29-27(33)17-25-28(31(29)42-4)37(19-26(30(25)39)32(40)41)24-9-5-21(6-10-24)18-34(2)3/h5-12,17,19H,13-16,18H2,1-4H3,(H,40,41)
InChIKeyTWVJHCQCVFFZGW-UHFFFAOYSA-N
MW572.64 g/mol
LogP4.43
Rot. Bonds8

About 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 58967124) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID58967124
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Name7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(c3ccc(C(C)=O)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(CN(C)C)cc3)c12
InChIInChI=1S/C32H33FN4O5/c1-20(38)22-7-11-23(12-8-22)35-13-15-36(16-14-35)29-27(33)17-25-28(31(29)42-4)37(19-26(30(25)39)32(40)41)24-9-5-21(6-10-24)18-34(2)3/h5-12,17,19H,13-16,18H2,1-4H3,(H,40,41)
InChIKeyTWVJHCQCVFFZGW-UHFFFAOYSA-N
XLogP4.43
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 58967124) is 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(c3ccc(C(C)=O)cc3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(CN(C)C)cc3)c12.
What is the InChIKey of 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is TWVJHCQCVFFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-20(38)22-7-11-23(12-8-22)35-13-15-36(16-14-35)29-27(33)17-25-28(31(29)42-4)37(19-26(30(25)39)32(40)41)24-9-5-21(6-10-24)18-34(2)3/h5-12,17,19H,13-16,18H2,1-4H3,(H,40,41).
What are the key properties of 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 572.64 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(dimethylamino)methyl]phenyl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58967124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).