(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

C22H30N4O4 — CID 92591724

IUPAC(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C22H30N4O4/c1-2-24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)16-23-21(29)17-5-3-4-6-18(17)30-22/h3-6H,2,7-16H2,1H3,(H,23,29)/t22-/m0/s1
InChIKeySGFHHZZLXDVGIB-QFIPXVFZSA-N
MW414.51 g/mol
LogP0.72
Rot. Bonds3

About (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione

(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (PubChem CID 92591724) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.

Molecular Properties

Compound Name(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
PubChem CID92591724
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
SMILESCCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C22H30N4O4/c1-2-24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)16-23-21(29)17-5-3-4-6-18(17)30-22/h3-6H,2,7-16H2,1H3,(H,23,29)/t22-/m0/s1
InChIKeySGFHHZZLXDVGIB-QFIPXVFZSA-N
XLogP0.72
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione with MolForge

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Related Compounds

1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 110213026
8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 46962509
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 110213074
2-(2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110213039
1'-[2-oxo-2-(4-prop-2-enylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212085
(2R)-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95793127
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'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
N,N-diethyl-2-(7-methoxy-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)acetamide
CID 110213519
N-(methylcarbamoyl)-2-(5-oxospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)acetamide
CID 146139547
1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
1'-[2-(2-oxoazepan-1-yl)acetyl]spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-11-one
CID 133068989

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The IUPAC name of (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione (CID 92591724) is (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione.
What is the SMILES notation for (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The canonical SMILES for (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is CCN1CCN(C(=O)CN2CC[C@@]3(CCC2=O)CNC(=O)c2ccccc2O3)CC1.
What is the InChIKey of (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
The InChIKey is SGFHHZZLXDVGIB-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-2-24-11-13-25(14-12-24)20(28)15-26-10-9-22(8-7-19(26)27)16-23-21(29)17-5-3-4-6-18(17)30-22/h3-6H,2,7-16H2,1H3,(H,23,29)/t22-/m0/s1.
What are the key properties of (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione?
(2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione has a molecular weight of 414.51 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione is sourced from PubChem (CID 92591724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).