1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C17H19NO4 — CID 56760277

IUPAC1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCC(O)(CO)CC1
InChIInChI=1S/C17H19NO4/c19-12-17(21)6-8-18(9-7-17)16(20)14-5-10-22-15-4-2-1-3-13(15)11-14/h1-5,10-11,19,21H,6-9,12H2
InChIKeyNFHQFTMSKRAKNY-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.32
Rot. Bonds2

About 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 56760277) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID56760277
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCC(O)(CO)CC1
InChIInChI=1S/C17H19NO4/c19-12-17(21)6-8-18(9-7-17)16(20)14-5-10-22-15-4-2-1-3-13(15)11-14/h1-5,10-11,19,21H,6-9,12H2
InChIKeyNFHQFTMSKRAKNY-UHFFFAOYSA-N
XLogP1.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72888569
8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 72913559
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
CID 56869099
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340
1-benzoxepin-4-yl-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70784421
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
CID 118780714
1-(2H-chromene-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251080
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 56749202
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97275030
3-(furan-2-yl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 91778220

Frequently Asked Questions

What is the IUPAC name of 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 56760277) is 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(C1=Cc2ccccc2OC=C1)N1CCC(O)(CO)CC1.
What is the InChIKey of 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is NFHQFTMSKRAKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-12-17(21)6-8-18(9-7-17)16(20)14-5-10-22-15-4-2-1-3-13(15)11-14/h1-5,10-11,19,21H,6-9,12H2.
What are the key properties of 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 301.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56760277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).