(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone

C11H14N2O3 — CID 80707017

IUPAC(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccncc1O)N1CCCOCC1
InChIInChI=1S/C11H14N2O3/c14-10-8-12-3-2-9(10)11(15)13-4-1-6-16-7-5-13/h2-3,8,14H,1,4-7H2
InChIKeyJWTMBKJWBVFSTF-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.65
Rot. Bonds1

About (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone

(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone (PubChem CID 80707017) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
PubChem CID80707017
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccncc1O)N1CCCOCC1
InChIInChI=1S/C11H14N2O3/c14-10-8-12-3-2-9(10)11(15)13-4-1-6-16-7-5-13/h2-3,8,14H,1,4-7H2
InChIKeyJWTMBKJWBVFSTF-UHFFFAOYSA-N
XLogP0.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone (CID 80707017) is (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone is O=C(c1ccncc1O)N1CCCOCC1.
What is the InChIKey of (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
The InChIKey is JWTMBKJWBVFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-10-8-12-3-2-9(10)11(15)13-4-1-6-16-7-5-13/h2-3,8,14H,1,4-7H2.
What are the key properties of (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone?
(3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone has a molecular weight of 222.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-pyridinyl)-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 80707017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).