(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

C22H26N2O3 — CID 95894564

IUPAC(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)CCC1=O
InChIInChI=1S/C22H26N2O3/c1-2-23-15-22(11-8-20(23)25)10-5-12-24(16-22)21(26)18-9-13-27-19-7-4-3-6-17(19)14-18/h3-4,6-7,9,13-14H,2,5,8,10-12,15-16H2,1H3/t22-/m0/s1
InChIKeyIXLSKNCGESSTER-QFIPXVFZSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds2

About (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 95894564) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID95894564
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1C[C@]2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)CCC1=O
InChIInChI=1S/C22H26N2O3/c1-2-23-15-22(11-8-20(23)25)10-5-12-24(16-22)21(26)18-9-13-27-19-7-4-3-6-17(19)14-18/h3-4,6-7,9,13-14H,2,5,8,10-12,15-16H2,1H3/t22-/m0/s1
InChIKeyIXLSKNCGESSTER-QFIPXVFZSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(1-benzoxepine-4-carbonyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56889340
2-ethyl-8-(3-phenylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 118792475
8-(1-benzoxepine-4-carbonyl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 72913559
(6S)-2-ethyl-8-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95870108
1-benzoxepin-4-yl-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56760277
(6R)-2-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96575497
(6S)-2-ethyl-8-(2-pyridin-4-ylpyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95895738
1-benzoxepin-4-yl-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 72888569
(6R)-2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 95881198
(6S)-8-[2-(benzylamino)acetyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95880614
(6S)-8-[2-[2-(dimethylamino)ethyl]-5-methylpyrazole-3-carbonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 95873836
2-ethyl-8-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70740637

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one (CID 95894564) is (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one is CCN1C[C@]2(CCCN(C(=O)C3=Cc4ccccc4OC=C3)C2)CCC1=O.
What is the InChIKey of (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is IXLSKNCGESSTER-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-23-15-22(11-8-20(23)25)10-5-12-24(16-22)21(26)18-9-13-27-19-7-4-3-6-17(19)14-18/h3-4,6-7,9,13-14H,2,5,8,10-12,15-16H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 366.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(1-benzoxepine-4-carbonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 95894564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).