2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane

C38H34Cl2F2N4O5 — CID 158180184

IUPAC2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C17H12ClFN2O2.C16H10ClFN2O2.C4H8O.CH4/c1-23-17(22)11-2-3-20-14(8-11)5-10-4-12-7-13(18)9-21-16(12)15(19)6-10;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-2-4-5-3-1;/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22);1-4H2;1H4
InChIKeyFYMJQMAWYVCIAU-UHFFFAOYSA-N
MW735.62 g/mol
LogP8.94
Rot. Bonds6

About 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane

2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane (PubChem CID 158180184) has the molecular formula C38H34Cl2F2N4O5 and a molecular weight of 735.62 g/mol. Its IUPAC name is 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane.

Molecular Properties

Compound Name2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane
PubChem CID158180184
Molecular FormulaC38H34Cl2F2N4O5
Molecular Weight735.62 g/mol
Exact Mass734.19
IUPAC Name2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane
SMILESC.C1CCOC1.COC(=O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C17H12ClFN2O2.C16H10ClFN2O2.C4H8O.CH4/c1-23-17(22)11-2-3-20-14(8-11)5-10-4-12-7-13(18)9-21-16(12)15(19)6-10;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-2-4-5-3-1;/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22);1-4H2;1H4
InChIKeyFYMJQMAWYVCIAU-UHFFFAOYSA-N
XLogP8.94
TPSA124.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.62
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane?
The IUPAC name of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane (CID 158180184) is 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane.
What is the SMILES notation for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane?
The canonical SMILES for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane is C.C1CCOC1.COC(=O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane?
The InChIKey is FYMJQMAWYVCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2.C16H10ClFN2O2.C4H8O.CH4/c1-23-17(22)11-2-3-20-14(8-11)5-10-4-12-7-13(18)9-21-16(12)15(19)6-10;17-12-6-11-3-9(5-14(18)15(11)20-8-12)4-13-7-10(16(21)22)1-2-19-13;1-2-4-5-3-1;/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22);1-4H2;1H4.
What are the key properties of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane?
2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane has a molecular weight of 735.62 g/mol, XLogP of 8.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane;methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate;oxolane is sourced from PubChem (CID 158180184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).