[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

C18H17NO3 — CID 121105783

IUPAC[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC(CO)C1
InChIInChI=1S/C18H17NO3/c20-11-12-9-19(10-12)18(21)17-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)17/h1-8,12,17,20H,9-11H2
InChIKeyQUBNRGAGOZPIGS-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.37
Rot. Bonds2

About [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone

[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 121105783) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID121105783
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CC(CO)C1
InChIInChI=1S/C18H17NO3/c20-11-12-9-19(10-12)18(21)17-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)17/h1-8,12,17,20H,9-11H2
InChIKeyQUBNRGAGOZPIGS-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl(9H-xanthen-9-yl)methanone
CID 1246532
(3R,4R)-4-cyclopropyl-1-(9H-xanthene-9-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979198
N-[[1-(9H-xanthene-9-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 71896595
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
dimethyl-(3-phenylpropyl)-[1-(9H-xanthene-9-carbonyl)azetidin-3-yl]azanium
CID 25103491
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721
(4-methylsulfonylpiperidin-1-yl)-(9H-xanthen-9-yl)methanone
CID 71805694
(4-methylpiperidin-1-yl)-[1-(9H-xanthene-9-carbonyl)piperidin-4-yl]methanone
CID 55950323
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 122249984
(4-cyclobutyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 131703888

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone (CID 121105783) is [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CC(CO)C1.
What is the InChIKey of [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is QUBNRGAGOZPIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-11-12-9-19(10-12)18(21)17-13-5-1-3-7-15(13)22-16-8-4-2-6-14(16)17/h1-8,12,17,20H,9-11H2.
What are the key properties of [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone?
[3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)azetidin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 121105783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).