9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C19H20N2O4 — CID 56889340

IUPAC9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)OC1=O
InChIInChI=1S/C19H20N2O4/c1-20-12-19(25-18(20)23)8-4-9-21(13-19)17(22)15-7-10-24-16-6-3-2-5-14(16)11-15/h2-3,5-7,10-11H,4,8-9,12-13H2,1H3
InChIKeyRKOLMONXPJUQCZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.42
Rot. Bonds1

About 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56889340) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56889340
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)OC1=O
InChIInChI=1S/C19H20N2O4/c1-20-12-19(25-18(20)23)8-4-9-21(13-19)17(22)15-7-10-24-16-6-3-2-5-14(16)11-15/h2-3,5-7,10-11H,4,8-9,12-13H2,1H3
InChIKeyRKOLMONXPJUQCZ-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95894564
(5R)-3-methyl-9-(4-pyrrolidin-1-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99976442
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
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
(5S)-9-(5-chlorothiophene-2-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99981305
(5S)-9-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719735
3-methyl-9-[4-(1H-pyrazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889982
9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56882757
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220
(5S)-N-(9H-fluoren-9-yl)-3-methyl-2-oxo-1-oxa-3,9-diazaspiro[4.5]decane-9-carboxamide
CID 126447552
(5R)-9-(3,4-dihydro-2H-chromene-6-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 125174105

Frequently Asked Questions

What is the IUPAC name of 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56889340) is 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)OC1=O.
What is the InChIKey of 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is RKOLMONXPJUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20-12-19(25-18(20)23)8-4-9-21(13-19)17(22)15-7-10-24-16-6-3-2-5-14(16)11-15/h2-3,5-7,10-11H,4,8-9,12-13H2,1H3.
What are the key properties of 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56889340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).