methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate

C21H25FN2O4 — CID 166393014

IUPACmethyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(F)ccc2nc1N1C[C@@H](O)[C@@H](O)CC2(CCCC2)C1
InChIInChI=1S/C21H25FN2O4/c1-28-20(27)15-9-13-8-14(22)4-5-16(13)23-19(15)24-11-18(26)17(25)10-21(12-24)6-2-3-7-21/h4-5,8-9,17-18,25-26H,2-3,6-7,10-12H2,1H3/t17-,18+/m0/s1
InChIKeyKKBXZXZTHHRKFD-ZWKOTPCHSA-N
MW388.44 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate

methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate (PubChem CID 166393014) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate
PubChem CID166393014
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namemethyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(F)ccc2nc1N1C[C@@H](O)[C@@H](O)CC2(CCCC2)C1
InChIInChI=1S/C21H25FN2O4/c1-28-20(27)15-9-13-8-14(22)4-5-16(13)23-19(15)24-11-18(26)17(25)10-21(12-24)6-2-3-7-21/h4-5,8-9,17-18,25-26H,2-3,6-7,10-12H2,1H3/t17-,18+/m0/s1
InChIKeyKKBXZXZTHHRKFD-ZWKOTPCHSA-N
XLogP2.65
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
CID 170312236
methyl 4-[[2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoline-3-carbonyl]amino]pyridine-2-carboxylate
CID 169264103
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 2-(3,5-difluorophenyl)-7-fluoroquinoline-3-carboxylate
CID 122368460
methyl 6-(3,3-dimethylazetidin-1-yl)quinoline-4-carboxylate
CID 164532925
methyl 2-amino-6-fluoroquinoline-4-carboxylate
CID 84623443
methyl 2-chloro-6-fluoroquinoline-4-carboxylate
CID 50742482
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
methyl 6-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carboxylate
CID 175477036
methyl 3-amino-6-fluorothieno[2,3-b]quinoline-2-carboxylate
CID 155568119
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
methyl 5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carboxylate
CID 67958741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate (CID 166393014) is methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate is COC(=O)c1cc2cc(F)ccc2nc1N1C[C@@H](O)[C@@H](O)CC2(CCCC2)C1.
What is the InChIKey of methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate?
The InChIKey is KKBXZXZTHHRKFD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-28-20(27)15-9-13-8-14(22)4-5-16(13)23-19(15)24-11-18(26)17(25)10-21(12-24)6-2-3-7-21/h4-5,8-9,17-18,25-26H,2-3,6-7,10-12H2,1H3/t17-,18+/m0/s1.
What are the key properties of methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate?
methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9R,10S)-9,10-dihydroxy-7-azaspiro[4.6]undecan-7-yl]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 166393014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).