methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate

C27H28FNO5 — CID 168754348

IUPACmethyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1
InChIInChI=1S/C27H28FNO5/c1-33-27(32)19-12-16(13-19)15-29-23-14-21(30)6-7-22(23)24(17-2-4-20(28)5-3-17)25(26(29)31)18-8-10-34-11-9-18/h2-7,14,16,18-19,30H,8-13,15H2,1H3
InChIKeySPGPSQQDYUPNQV-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.61
Rot. Bonds5

About methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate

methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate (PubChem CID 168754348) has the molecular formula C27H28FNO5 and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate
PubChem CID168754348
Molecular FormulaC27H28FNO5
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC Namemethyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1
InChIInChI=1S/C27H28FNO5/c1-33-27(32)19-12-16(13-19)15-29-23-14-21(30)6-7-22(23)24(17-2-4-20(28)5-3-17)25(26(29)31)18-8-10-34-11-9-18/h2-7,14,16,18-19,30H,8-13,15H2,1H3
InChIKeySPGPSQQDYUPNQV-UHFFFAOYSA-N
XLogP4.61
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate (CID 168754348) is methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate is COC(=O)C1CC(Cn2c(=O)c(C3CCOCC3)c(-c3ccc(F)cc3)c3ccc(O)cc32)C1.
What is the InChIKey of methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate?
The InChIKey is SPGPSQQDYUPNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO5/c1-33-27(32)19-12-16(13-19)15-29-23-14-21(30)6-7-22(23)24(17-2-4-20(28)5-3-17)25(26(29)31)18-8-10-34-11-9-18/h2-7,14,16,18-19,30H,8-13,15H2,1H3.
What are the key properties of methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate?
methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)-2-oxoquinolin-1-yl]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 168754348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).