[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid

C16H17BN2O4 — CID 174108504

IUPAC[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1CCOC2(CC2)C1
InChIInChI=1S/C16H17BN2O4/c20-15(19-6-7-23-16(10-19)4-5-16)12-8-11-2-1-3-13(17(21)22)14(11)18-9-12/h1-3,8-9,21-22H,4-7,10H2
InChIKeyIHNFPWNBQIVFIL-UHFFFAOYSA-N
MW312.13 g/mol
LogP-0.08
Rot. Bonds2

About [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid

[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid (PubChem CID 174108504) has the molecular formula C16H17BN2O4 and a molecular weight of 312.13 g/mol. Its IUPAC name is [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid.

Molecular Properties

Compound Name[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid
PubChem CID174108504
Molecular FormulaC16H17BN2O4
Molecular Weight312.13 g/mol
Exact Mass312.13
IUPAC Name[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid
SMILESO=C(c1cnc2c(B(O)O)cccc2c1)N1CCOC2(CC2)C1
InChIInChI=1S/C16H17BN2O4/c20-15(19-6-7-23-16(10-19)4-5-16)12-8-11-2-1-3-13(17(21)22)14(11)18-9-12/h1-3,8-9,21-22H,4-7,10H2
InChIKeyIHNFPWNBQIVFIL-UHFFFAOYSA-N
XLogP-0.08
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-(3,3-difluoropyrrolidine-1-carbonyl)quinolin-8-yl]boronic acid
CID 174048232
[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]quinolin-8-yl]boronic acid
CID 174108509
6-oxa-9-azaspiro[4.5]decan-9-yl-(2-phenylpyrimidin-5-yl)methanone
CID 71968472
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
2-(5-oxa-8-azaspiro[3.5]nonane-8-carbonyl)pyridine-4-carboxylic acid
CID 122056337
[9-(5-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 97450891
(3-methylphenyl)-[(5R)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97374282
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
1-[4-(pyridazine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131663115
[(3S,5S)-3-ethyl-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97395128
[8-(3-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-pyridazin-4-ylmethanone
CID 134074046

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid?
The IUPAC name of [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid (CID 174108504) is [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid.
What is the SMILES notation for [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid?
The canonical SMILES for [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid is O=C(c1cnc2c(B(O)O)cccc2c1)N1CCOC2(CC2)C1.
What is the InChIKey of [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid?
The InChIKey is IHNFPWNBQIVFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O4/c20-15(19-6-7-23-16(10-19)4-5-16)12-8-11-2-1-3-13(17(21)22)14(11)18-9-12/h1-3,8-9,21-22H,4-7,10H2.
What are the key properties of [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid?
[3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid has a molecular weight of 312.13 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxa-7-azaspiro[2.5]octane-7-carbonyl)quinolin-8-yl]boronic acid is sourced from PubChem (CID 174108504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).