(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H17FN2O2 — CID 113346238

IUPAC(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(F)cc2O)CC1
InChIInChI=1S/C13H17FN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-4-3-10(14)9-12(11)17/h3-4,9,17H,2,5-8H2,1H3
InChIKeySREBDGHROWUGMY-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.31
Rot. Bonds1

About (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 113346238) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID113346238
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(F)cc2O)CC1
InChIInChI=1S/C13H17FN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-4-3-10(14)9-12(11)17/h3-4,9,17H,2,5-8H2,1H3
InChIKeySREBDGHROWUGMY-UHFFFAOYSA-N
XLogP1.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(4-fluoro-2-hydroxyphenyl)methanone
CID 113304514
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
(4-tert-butylazepan-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830003
(2-hydroxy-5-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103600079
(4-fluoro-2-hydroxyphenyl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114237427
1-[4-(2-amino-4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 62074859
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830121
2-(azetidine-1-carbonyl)-5-fluorobenzamide
CID 70098132

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 113346238) is (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(F)cc2O)CC1.
What is the InChIKey of (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SREBDGHROWUGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-15-5-2-6-16(8-7-15)13(18)11-4-3-10(14)9-12(11)17/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 252.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 113346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).