[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

C21H25FN2O4 — CID 163305584

IUPAC[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c2ccc(F)cc2n1
InChIInChI=1S/C21H25FN2O4/c1-13-11-16(15-4-3-14(22)12-17(15)23-13)18(25)24-8-5-21(6-9-24)19(26)20(2,27)7-10-28-21/h3-4,11-12,19,26-27H,5-10H2,1-2H3/t19-,20+/m0/s1
InChIKeyZWMAFJGYGGHIMM-VQTJNVASSA-N
MW388.44 g/mol
LogP2.19
Rot. Bonds1

About [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (PubChem CID 163305584) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
PubChem CID163305584
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c2ccc(F)cc2n1
InChIInChI=1S/C21H25FN2O4/c1-13-11-16(15-4-3-14(22)12-17(15)23-13)18(25)24-8-5-21(6-9-24)19(26)20(2,27)7-10-28-21/h3-4,11-12,19,26-27H,5-10H2,1-2H3/t19-,20+/m0/s1
InChIKeyZWMAFJGYGGHIMM-VQTJNVASSA-N
XLogP2.19
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(7-fluoro-2-methylquinolin-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 55604624
(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl)-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70759141
8-(7-fluoro-2-methylquinoline-4-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70709661
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 46686968
[4-(7-fluoro-2-methylquinoline-4-carbonyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 94091057
(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxamide
CID 94512731
(7-fluoro-2-methylquinolin-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 166203565
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 70732609
(7-fluoro-2-methylquinolin-4-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 70740511
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
(7-fluoro-2-methylquinolin-4-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86929470

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (CID 163305584) is [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c2ccc(F)cc2n1.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The InChIKey is ZWMAFJGYGGHIMM-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-13-11-16(15-4-3-14(22)12-17(15)23-13)18(25)24-8-5-21(6-9-24)19(26)20(2,27)7-10-28-21/h3-4,11-12,19,26-27H,5-10H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone has a molecular weight of 388.44 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 163305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).