[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone

C18H22N2O2 — CID 94613444

IUPAC[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCO[C@H]3CCCC[C@H]32)cc2ccccc21
InChIInChI=1S/C18H22N2O2/c1-19-14-7-3-2-6-13(14)12-16(19)18(21)20-10-11-22-17-9-5-4-8-15(17)20/h2-3,6-7,12,15,17H,4-5,8-11H2,1H3/t15-,17+/m1/s1
InChIKeyYZSPCGISDAEUIV-WBVHZDCISA-N
MW298.39 g/mol
LogP2.96
Rot. Bonds1

About [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone (PubChem CID 94613444) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone
PubChem CID94613444
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone
SMILESCn1c(C(=O)N2CCO[C@H]3CCCC[C@H]32)cc2ccccc21
InChIInChI=1S/C18H22N2O2/c1-19-14-7-3-2-6-13(14)12-16(19)18(21)20-10-11-22-17-9-5-4-8-15(17)20/h2-3,6-7,12,15,17H,4-5,8-11H2,1H3/t15-,17+/m1/s1
InChIKeyYZSPCGISDAEUIV-WBVHZDCISA-N
XLogP2.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylindol-2-yl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873055
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylindol-2-yl)methanone
CID 131691496
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3-phenylimidazol-4-yl)methanone
CID 97016712
formic acid;(1-methylindol-2-yl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873054
3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2H-isoquinolin-1-one
CID 95580359
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)methanone
CID 56819945
(1-methylindol-2-yl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380576
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-indol-6-yl)methanone
CID 51088257

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone?
The IUPAC name of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone (CID 94613444) is [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone is Cn1c(C(=O)N2CCO[C@H]3CCCC[C@H]32)cc2ccccc21.
What is the InChIKey of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone?
The InChIKey is YZSPCGISDAEUIV-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22N2O2/c1-19-14-7-3-2-6-13(14)12-16(19)18(21)20-10-11-22-17-9-5-4-8-15(17)20/h2-3,6-7,12,15,17H,4-5,8-11H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone?
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1-methylindol-2-yl)methanone is sourced from PubChem (CID 94613444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).