8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline

C15H16ClFN2O2 — CID 138045462

IUPAC8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline
SMILESCO[C@H]1CN(c2ccc3cc(F)cc(Cl)c3n2)C[C@H]1OC
InChIInChI=1S/C15H16ClFN2O2/c1-20-12-7-19(8-13(12)21-2)14-4-3-9-5-10(17)6-11(16)15(9)18-14/h3-6,12-13H,7-8H2,1-2H3/t12-,13+
InChIKeyVDQJNCZJTOMDPC-BETUJISGSA-N
MW310.76 g/mol
LogP2.88
Rot. Bonds3

About 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline

8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline (PubChem CID 138045462) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline.

Molecular Properties

Compound Name8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline
PubChem CID138045462
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline
SMILESCO[C@H]1CN(c2ccc3cc(F)cc(Cl)c3n2)C[C@H]1OC
InChIInChI=1S/C15H16ClFN2O2/c1-20-12-7-19(8-13(12)21-2)14-4-3-9-5-10(17)6-11(16)15(9)18-14/h3-6,12-13H,7-8H2,1-2H3/t12-,13+
InChIKeyVDQJNCZJTOMDPC-BETUJISGSA-N
XLogP2.88
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline?
The IUPAC name of 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline (CID 138045462) is 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline.
What is the SMILES notation for 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline?
The canonical SMILES for 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline is CO[C@H]1CN(c2ccc3cc(F)cc(Cl)c3n2)C[C@H]1OC.
What is the InChIKey of 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline?
The InChIKey is VDQJNCZJTOMDPC-BETUJISGSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-20-12-7-19(8-13(12)21-2)14-4-3-9-5-10(17)6-11(16)15(9)18-14/h3-6,12-13H,7-8H2,1-2H3/t12-,13+.
What are the key properties of 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline?
8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline has a molecular weight of 310.76 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-6-fluoroquinoline is sourced from PubChem (CID 138045462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).