3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide

C23H24FN3O5 — CID 151951268

IUPAC3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide
SMILESCOc1ccc(C(F)c2cc3cccc(OC)c3nc2C(=O)N[C@H]2CCOC[C@@H]2O)cn1
InChIInChI=1S/C23H24FN3O5/c1-30-18-5-3-4-13-10-15(20(24)14-6-7-19(31-2)25-11-14)22(27-21(13)18)23(29)26-16-8-9-32-12-17(16)28/h3-7,10-11,16-17,20,28H,8-9,12H2,1-2H3,(H,26,29)/t16-,17-,20?/m0/s1
InChIKeyTWRXCHTUSUGLTI-NBJLRHFZSA-N
MW441.46 g/mol
LogP2.59
Rot. Bonds6

About 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide

3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide (PubChem CID 151951268) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide.

Molecular Properties

Compound Name3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide
PubChem CID151951268
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Name3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide
SMILESCOc1ccc(C(F)c2cc3cccc(OC)c3nc2C(=O)N[C@H]2CCOC[C@@H]2O)cn1
InChIInChI=1S/C23H24FN3O5/c1-30-18-5-3-4-13-10-15(20(24)14-6-7-19(31-2)25-11-14)22(27-21(13)18)23(29)26-16-8-9-32-12-17(16)28/h3-7,10-11,16-17,20,28H,8-9,12H2,1-2H3,(H,26,29)/t16-,17-,20?/m0/s1
InChIKeyTWRXCHTUSUGLTI-NBJLRHFZSA-N
XLogP2.59
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide?
The IUPAC name of 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide (CID 151951268) is 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide.
What is the SMILES notation for 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide?
The canonical SMILES for 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide is COc1ccc(C(F)c2cc3cccc(OC)c3nc2C(=O)N[C@H]2CCOC[C@@H]2O)cn1.
What is the InChIKey of 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide?
The InChIKey is TWRXCHTUSUGLTI-NBJLRHFZSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-30-18-5-3-4-13-10-15(20(24)14-6-7-19(31-2)25-11-14)22(27-21(13)18)23(29)26-16-8-9-32-12-17(16)28/h3-7,10-11,16-17,20,28H,8-9,12H2,1-2H3,(H,26,29)/t16-,17-,20?/m0/s1.
What are the key properties of 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide?
3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(6-methoxy-3-pyridinyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-8-methoxyquinoline-2-carboxamide is sourced from PubChem (CID 151951268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).