3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one

C20H26N2O3 — CID 18170258

IUPAC3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2ccccc21)N1CCCC2CCCCC21
InChIInChI=1S/C20H26N2O3/c23-19(21-13-5-8-15-7-1-2-9-16(15)21)12-6-14-22-17-10-3-4-11-18(17)25-20(22)24/h3-4,10-11,15-16H,1-2,5-9,12-14H2
InChIKeyKRNQXHJNEPOZRJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.56
Rot. Bonds4

About 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 18170258) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID18170258
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2ccccc21)N1CCCC2CCCCC21
InChIInChI=1S/C20H26N2O3/c23-19(21-13-5-8-15-7-1-2-9-16(15)21)12-6-14-22-17-10-3-4-11-18(17)25-20(22)24/h3-4,10-11,15-16H,1-2,5-9,12-14H2
InChIKeyKRNQXHJNEPOZRJ-UHFFFAOYSA-N
XLogP3.56
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18098164
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
3-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 24586325
(2S,3aS,7aR)-1-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125151647
3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
5-cyclohexyl-1-(4-cyclohexylpiperazin-1-yl)pentan-1-one;3-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 69024449
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one (CID 18170258) is 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one is O=C(CCCn1c(=O)oc2ccccc21)N1CCCC2CCCCC21.
What is the InChIKey of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is KRNQXHJNEPOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(21-13-5-8-15-7-1-2-9-16(15)21)12-6-14-22-17-10-3-4-11-18(17)25-20(22)24/h3-4,10-11,15-16H,1-2,5-9,12-14H2.
What are the key properties of 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 342.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 18170258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).