benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C30H30FN3O5 — CID 154061627

IUPACbenzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCOCOc1ccc(-n2cc(C(=O)OCc3ccccc3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1
InChIInChI=1S/C30H30FN3O5/c1-32-12-14-33(15-13-32)28-17-27-24(16-26(28)31)29(35)25(30(36)38-19-21-6-4-3-5-7-21)18-34(27)22-8-10-23(11-9-22)39-20-37-2/h3-11,16-18H,12-15,19-20H2,1-2H3
InChIKeyKMBPWOOWIMKMDA-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.22
Rot. Bonds8

About benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 154061627) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID154061627
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Namebenzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCOCOc1ccc(-n2cc(C(=O)OCc3ccccc3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1
InChIInChI=1S/C30H30FN3O5/c1-32-12-14-33(15-13-32)28-17-27-24(16-26(28)31)29(35)25(30(36)38-19-21-6-4-3-5-7-21)18-34(27)22-8-10-23(11-9-22)39-20-37-2/h3-11,16-18H,12-15,19-20H2,1-2H3
InChIKeyKMBPWOOWIMKMDA-UHFFFAOYSA-N
XLogP4.22
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
1-[3-(methoxymethoxy)phenyl]-4-oxo-7-phenylmethoxyquinoline-3-carboxylic acid
CID 139963681
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
(4-chlorophenyl)methyl 1-[(4-chlorophenyl)methyl]-6-fluoro-2-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 127052182
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate
CID 14883325

Frequently Asked Questions

What is the IUPAC name of benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 154061627) is benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is COCOc1ccc(-n2cc(C(=O)OCc3ccccc3)c(=O)c3cc(F)c(N4CCN(C)CC4)cc32)cc1.
What is the InChIKey of benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is KMBPWOOWIMKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-32-12-14-33(15-13-32)28-17-27-24(16-26(28)31)29(35)25(30(36)38-19-21-6-4-3-5-7-21)18-34(27)22-8-10-23(11-9-22)39-20-37-2/h3-11,16-18H,12-15,19-20H2,1-2H3.
What are the key properties of benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 154061627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).