(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one

C20H21NO2 — CID 7310951

IUPAC(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
SMILESC[C@]12CCc3ccccc3[C@]1(C)N(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C20H21NO2/c1-19-13-12-16-10-6-7-11-17(16)20(19,2)21(18(22)23-19)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyJLRBDLSMFZOAJI-PMACEKPBSA-N
MW307.39 g/mol
LogP4.26
Rot. Bonds2

About (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one

(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one (PubChem CID 7310951) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
PubChem CID7310951
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one
SMILESC[C@]12CCc3ccccc3[C@]1(C)N(Cc1ccccc1)C(=O)O2
InChIInChI=1S/C20H21NO2/c1-19-13-12-16-10-6-7-11-17(16)20(19,2)21(18(22)23-19)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyJLRBDLSMFZOAJI-PMACEKPBSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one with MolForge

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Related Compounds

(1R,10bR)-1-benzyl-1,10b-dimethyl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
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CID 169057699
3'-benzylspiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 4810140
1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
CID 117066612
1-benzyl-1-methyl-3,4-dihydronaphthalen-2-one
CID 10243846
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
2',2',6',6',10b-pentamethylspiro[5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinoline-1,4'-piperidin-1-ium]-3-one
CID 4522840
2'-benzylspiro[1,3-oxazolidine-5,3'-isoindole]-1',2,4-trione
CID 46210542
(5S)-1-benzyl-9-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97393950
1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one
CID 5298199
3-benzyl-N-tert-butyl-4-hydroxy-4-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 19814368
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The IUPAC name of (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one (CID 7310951) is (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one.
What is the SMILES notation for (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The canonical SMILES for (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one is C[C@]12CCc3ccccc3[C@]1(C)N(Cc1ccccc1)C(=O)O2.
What is the InChIKey of (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
The InChIKey is JLRBDLSMFZOAJI-PMACEKPBSA-N. The full InChI is InChI=1S/C20H21NO2/c1-19-13-12-16-10-6-7-11-17(16)20(19,2)21(18(22)23-19)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one?
(3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one has a molecular weight of 307.39 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-1-benzyl-3a,9b-dimethyl-4,5-dihydrobenzo[e][1,3]benzoxazol-2-one is sourced from PubChem (CID 7310951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).