(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C13H17NO4 — CID 103890430

IUPAC(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2c(O)cccc2O)CCCO1
InChIInChI=1S/C13H17NO4/c1-9-8-14(6-3-7-18-9)13(17)12-10(15)4-2-5-11(12)16/h2,4-5,9,15-16H,3,6-8H2,1H3
InChIKeyIYIQENJDFFCPIO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.35
Rot. Bonds1

About (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 103890430) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID103890430
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2c(O)cccc2O)CCCO1
InChIInChI=1S/C13H17NO4/c1-9-8-14(6-3-7-18-9)13(17)12-10(15)4-2-5-11(12)16/h2,4-5,9,15-16H,3,6-8H2,1H3
InChIKeyIYIQENJDFFCPIO-UHFFFAOYSA-N
XLogP1.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxy-2-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 82829577
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(2-methyl-1,4-oxazepan-4-yl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methanone
CID 136545688
(6-amino-2-pyridinyl)-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone
CID 94908396
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
[4-(2-hydroxynaphthalen-1-yl)phenyl]-[(2S)-2-methyl-1,4-oxazepan-4-yl]methanone
CID 126433713
[4-(2-hydroxynaphthalen-1-yl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 119063973
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875

Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 103890430) is (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2c(O)cccc2O)CCCO1.
What is the InChIKey of (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is IYIQENJDFFCPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-8-14(6-3-7-18-9)13(17)12-10(15)4-2-5-11(12)16/h2,4-5,9,15-16H,3,6-8H2,1H3.
What are the key properties of (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 251.28 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 103890430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).