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

C24H31N3O4 — CID 110212070

IUPAC1'-[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
SMILESO=C1NC2(CCC(=O)N(CC(=O)N3CCCC4CCCCC43)CC2)Oc2ccccc21
InChIInChI=1S/C24H31N3O4/c28-21-11-12-24(25-23(30)18-8-2-4-10-20(18)31-24)13-15-26(21)16-22(29)27-14-5-7-17-6-1-3-9-19(17)27/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,25,30)
InChIKeyHMLFFJCMODNTTG-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.70
Rot. Bonds2

About 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

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 (PubChem CID 110212070) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID110212070
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1'-[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
SMILESO=C1NC2(CCC(=O)N(CC(=O)N3CCCC4CCCCC43)CC2)Oc2ccccc21
InChIInChI=1S/C24H31N3O4/c28-21-11-12-24(25-23(30)18-8-2-4-10-20(18)31-24)13-15-26(21)16-22(29)27-14-5-7-17-6-1-3-9-19(17)27/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,25,30)
InChIKeyHMLFFJCMODNTTG-UHFFFAOYSA-N
XLogP2.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 51494577
(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
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-oxo-2-(4-prop-2-enylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212085
2-[(2S)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95793072
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 110213026
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 110212046
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
N-cyclopentyl-2-[(2S)-6-methyl-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]acetamide
CID 51586210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2(CCC(=O)N(CC(=O)N3CCCC4CCCCC43)CC2)Oc2ccccc21.
What is the InChIKey of 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?
The InChIKey is HMLFFJCMODNTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c28-21-11-12-24(25-23(30)18-8-2-4-10-20(18)31-24)13-15-26(21)16-22(29)27-14-5-7-17-6-1-3-9-19(17)27/h2,4,8,10,17,19H,1,3,5-7,9,11-16H2,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 425.53 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110212070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).