methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate

C30H20F2N4O5 — CID 146591813

IUPACmethyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1cc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F
InChIInChI=1S/C30H20F2N4O5/c1-16(21-14-22(30(39)40-2)23(32)15-25(21)35-11-5-10-33-35)41-26-13-17-12-18(31)8-9-24(17)34-27(26)36-28(37)19-6-3-4-7-20(19)29(36)38/h3-16H,1-2H3/t16-/m0/s1
InChIKeyRYYQUBRUBJKAHT-INIZCTEOSA-N
MW554.51 g/mol
LogP5.43
Rot. Bonds6

About methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate

methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate (PubChem CID 146591813) has the molecular formula C30H20F2N4O5 and a molecular weight of 554.51 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate
PubChem CID146591813
Molecular FormulaC30H20F2N4O5
Molecular Weight554.51 g/mol
Exact Mass554.14
IUPAC Namemethyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1cc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F
InChIInChI=1S/C30H20F2N4O5/c1-16(21-14-22(30(39)40-2)23(32)15-25(21)35-11-5-10-33-35)41-26-13-17-12-18(31)8-9-24(17)34-27(26)36-28(37)19-6-3-4-7-20(19)29(36)38/h3-16H,1-2H3/t16-/m0/s1
InChIKeyRYYQUBRUBJKAHT-INIZCTEOSA-N
XLogP5.43
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate (CID 146591813) is methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate is COC(=O)c1cc([C@H](C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)c(-n2cccn2)cc1F.
What is the InChIKey of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?
The InChIKey is RYYQUBRUBJKAHT-INIZCTEOSA-N. The full InChI is InChI=1S/C30H20F2N4O5/c1-16(21-14-22(30(39)40-2)23(32)15-25(21)35-11-5-10-33-35)41-26-13-17-12-18(31)8-9-24(17)34-27(26)36-28(37)19-6-3-4-7-20(19)29(36)38/h3-16H,1-2H3/t16-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate?
methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate has a molecular weight of 554.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-2-fluoro-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).