(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

C20H20N2O3 — CID 95792941

IUPAC(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@]2(CCC(=O)N(Cc3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H20N2O3/c23-18-10-11-20(12-13-22(18)14-15-6-2-1-3-7-15)21-19(24)16-8-4-5-9-17(16)25-20/h1-9H,10-14H2,(H,21,24)/t20-/m1/s1
InChIKeyJRYSLXKEROYMCB-HXUWFJFHSA-N
MW336.39 g/mol
LogP2.72
Rot. Bonds2

About (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (PubChem CID 95792941) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
PubChem CID95792941
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESO=C1N[C@]2(CCC(=O)N(Cc3ccccc3)CC2)Oc2ccccc21
InChIInChI=1S/C20H20N2O3/c23-18-10-11-20(12-13-22(18)14-15-6-2-1-3-7-15)21-19(24)16-8-4-5-9-17(16)25-20/h1-9H,10-14H2,(H,21,24)/t20-/m1/s1
InChIKeyJRYSLXKEROYMCB-HXUWFJFHSA-N
XLogP2.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
N-cyclopentyl-2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793080
N-cyclopentyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 95793079
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880
1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212072
1'-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212070
1'-[2-oxo-2-(4-prop-2-enylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212085
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 20954795
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 110212049
2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95793072
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 110212046
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (CID 95792941) is (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is O=C1N[C@]2(CCC(=O)N(Cc3ccccc3)CC2)Oc2ccccc21.
What is the InChIKey of (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The InChIKey is JRYSLXKEROYMCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-18-10-11-20(12-13-22(18)14-15-6-2-1-3-7-15)21-19(24)16-8-4-5-9-17(16)25-20/h1-9H,10-14H2,(H,21,24)/t20-/m1/s1.
What are the key properties of (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione has a molecular weight of 336.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 95792941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).