1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

C19H21NO4 — CID 72888569

IUPAC1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C19H21NO4/c21-16-12-17(22)19(16)6-8-20(9-7-19)18(23)14-5-10-24-15-4-2-1-3-13(15)11-14/h1-5,10-11,16-17,21-22H,6-9,12H2/t16-,17+
InChIKeyVDPKHHPUGSWJMR-CALCHBBNSA-N
MW327.38 g/mol
LogP1.71
Rot. Bonds1

About 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone

1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 72888569) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID72888569
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESO=C(C1=Cc2ccccc2OC=C1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C19H21NO4/c21-16-12-17(22)19(16)6-8-20(9-7-19)18(23)14-5-10-24-15-4-2-1-3-13(15)11-14/h1-5,10-11,16-17,21-22H,6-9,12H2/t16-,17+
InChIKeyVDPKHHPUGSWJMR-CALCHBBNSA-N
XLogP1.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone with MolForge

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Related Compounds

1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(1-benzoxepin-4-yl)methanone
CID 56869099
8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 72913559
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340
(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95894564
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
1-benzoxepin-4-yl-[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380028
[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-benzoxepin-4-yl)methanone
CID 118780714
N-cyclohexyl-1-benzoxepine-4-carboxamide
CID 16648766
methyl N-[[(2S,4S)-1-(1-benzoxepine-4-carbonyl)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70750338
(5-cyclopropyl-1,3-oxazol-4-yl)-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72886665
(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97275030

Frequently Asked Questions

What is the IUPAC name of 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone (CID 72888569) is 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is O=C(C1=Cc2ccccc2OC=C1)N1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is VDPKHHPUGSWJMR-CALCHBBNSA-N. The full InChI is InChI=1S/C19H21NO4/c21-16-12-17(22)19(16)6-8-20(9-7-19)18(23)14-5-10-24-15-4-2-1-3-13(15)11-14/h1-5,10-11,16-17,21-22H,6-9,12H2/t16-,17+.
What are the key properties of 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone?
1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 72888569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).