(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone

C20H22N2O4 — CID 166315798

IUPAC(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)c1ncc(C2CC2)o1
InChIInChI=1S/C20H22N2O4/c1-24-14-5-6-15-13(10-14)4-7-16-18(15)25-9-8-22(16)20(23)19-21-11-17(26-19)12-2-3-12/h5-6,10-12,16,18H,2-4,7-9H2,1H3
InChIKeyJNNLBRHYSFOQSF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.09
Rot. Bonds3

About (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone

(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone (PubChem CID 166315798) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
PubChem CID166315798
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C(=O)c1ncc(C2CC2)o1
InChIInChI=1S/C20H22N2O4/c1-24-14-5-6-15-13(10-14)4-7-16-18(15)25-9-8-22(16)20(23)19-21-11-17(26-19)12-2-3-12/h5-6,10-12,16,18H,2-4,7-9H2,1H3
InChIKeyJNNLBRHYSFOQSF-UHFFFAOYSA-N
XLogP3.09
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315805
(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
CID 166315799
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
[(4aR)-8-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-indol-6-yl)methanone
CID 58294403
8-methoxy-3,3-dimethyl-2,4,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 43174723
(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxolan-2-yl)methanone
CID 110289151
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The IUPAC name of (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone (CID 166315798) is (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone is COc1ccc2c(c1)CCC1C2OCCN1C(=O)c1ncc(C2CC2)o1.
What is the InChIKey of (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
The InChIKey is JNNLBRHYSFOQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-14-5-6-15-13(10-14)4-7-16-18(15)25-9-8-22(16)20(23)19-21-11-17(26-19)12-2-3-12/h5-6,10-12,16,18H,2-4,7-9H2,1H3.
What are the key properties of (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone?
(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone is sourced from PubChem (CID 166315798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).