N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide

C20H25FN4O4 — CID 169418603

IUPACN-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@]2(C)CCOC3(CCN(c4ccncc4F)CC3)[C@@H]2O)co1
InChIInChI=1S/C20H25FN4O4/c1-13-23-15(12-28-13)17(26)24-19(2)6-10-29-20(18(19)27)4-8-25(9-5-20)16-3-7-22-11-14(16)21/h3,7,11-12,18,27H,4-6,8-10H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyNQERVUJRRZUKHE-MOPGFXCFSA-N
MW404.44 g/mol
LogP1.83
Rot. Bonds3

About N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide

N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 169418603) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID169418603
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC NameN-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@]2(C)CCOC3(CCN(c4ccncc4F)CC3)[C@@H]2O)co1
InChIInChI=1S/C20H25FN4O4/c1-13-23-15(12-28-13)17(26)24-19(2)6-10-29-20(18(19)27)4-8-25(9-5-20)16-3-7-22-11-14(16)21/h3,7,11-12,18,27H,4-6,8-10H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyNQERVUJRRZUKHE-MOPGFXCFSA-N
XLogP1.83
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169415607
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-2-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 170507875
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 137345173
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 171708873
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
N-[(4S,5R)-5-hydroxy-4-methyl-9-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-phenylacetamide
CID 166616434
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 166618987
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-oxazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1H-imidazole-5-carboxamide
CID 171322656

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide (CID 169418603) is N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)N[C@@]2(C)CCOC3(CCN(c4ccncc4F)CC3)[C@@H]2O)co1.
What is the InChIKey of N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is NQERVUJRRZUKHE-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-13-23-15(12-28-13)17(26)24-19(2)6-10-29-20(18(19)27)4-8-25(9-5-20)16-3-7-22-11-14(16)21/h3,7,11-12,18,27H,4-6,8-10H2,1-2H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 169418603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).