8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide

C22H27F2N3O3 — CID 166552529

IUPAC8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc(N2CCC3(CC2)CC(F)(F)C3)c2ncc(C(=O)N[C@H](C)CO)cc2c1
InChIInChI=1S/C22H27F2N3O3/c1-14(11-28)26-20(29)16-7-15-8-17(30-2)9-18(19(15)25-10-16)27-5-3-21(4-6-27)12-22(23,24)13-21/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyUFBDINTUIBGPED-CQSZACIVSA-N
MW419.47 g/mol
LogP3.37
Rot. Bonds5

About 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide

8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide (PubChem CID 166552529) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide
PubChem CID166552529
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Name8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc(N2CCC3(CC2)CC(F)(F)C3)c2ncc(C(=O)N[C@H](C)CO)cc2c1
InChIInChI=1S/C22H27F2N3O3/c1-14(11-28)26-20(29)16-7-15-8-17(30-2)9-18(19(15)25-10-16)27-5-3-21(4-6-27)12-22(23,24)13-21/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyUFBDINTUIBGPED-CQSZACIVSA-N
XLogP3.37
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide?
The IUPAC name of 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide (CID 166552529) is 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide?
The canonical SMILES for 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide is COc1cc(N2CCC3(CC2)CC(F)(F)C3)c2ncc(C(=O)N[C@H](C)CO)cc2c1.
What is the InChIKey of 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide?
The InChIKey is UFBDINTUIBGPED-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-14(11-28)26-20(29)16-7-15-8-17(30-2)9-18(19(15)25-10-16)27-5-3-21(4-6-27)12-22(23,24)13-21/h7-10,14,28H,3-6,11-13H2,1-2H3,(H,26,29)/t14-/m1/s1.
What are the key properties of 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide?
8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-N-[(2R)-1-hydroxypropan-2-yl]-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 166552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).