[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone

C17H20N2O4 — CID 136587475

IUPAC[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
SMILESCOc1cccc2[nH]c(C(=O)N3CCO[C@@H]4COCC[C@@H]43)cc12
InChIInChI=1S/C17H20N2O4/c1-21-15-4-2-3-12-11(15)9-13(18-12)17(20)19-6-8-23-16-10-22-7-5-14(16)19/h2-4,9,14,16,18H,5-8,10H2,1H3/t14-,16+/m0/s1
InChIKeyBBWXBSMQERILSR-GOEBONIOSA-N
MW316.36 g/mol
LogP1.81
Rot. Bonds2

About [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone

[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone (PubChem CID 136587475) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
PubChem CID136587475
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
SMILESCOc1cccc2[nH]c(C(=O)N3CCO[C@@H]4COCC[C@@H]43)cc12
InChIInChI=1S/C17H20N2O4/c1-21-15-4-2-3-12-11(15)9-13(18-12)17(20)19-6-8-23-16-10-22-7-5-14(16)19/h2-4,9,14,16,18H,5-8,10H2,1H3/t14-,16+/m0/s1
InChIKeyBBWXBSMQERILSR-GOEBONIOSA-N
XLogP1.81
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95580375
(4-methoxy-1H-indol-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 138496983
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
CID 81421142
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 136587421
1-(4-methoxy-1H-indole-2-carbonyl)-4-methylpyrrolidine-2-carboxamide
CID 175458520
(4-methoxy-1H-indol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853167
4-methoxy-1H-indole-2-carbonyl chloride
CID 53404354
(1R,2S,5S)-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530353
formic acid;2-[(1S,5R)-7-(4-methoxy-1H-indole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]acetic acid
CID 171712199
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 129485599
methyl 4-(1H-indole-2-carbonyl)morpholine-3-carboxylate
CID 115670212
[3,3-di(propan-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 158732514

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone?
The IUPAC name of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone (CID 136587475) is [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone is COc1cccc2[nH]c(C(=O)N3CCO[C@@H]4COCC[C@@H]43)cc12.
What is the InChIKey of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone?
The InChIKey is BBWXBSMQERILSR-GOEBONIOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-21-15-4-2-3-12-11(15)9-13(18-12)17(20)19-6-8-23-16-10-22-7-5-14(16)19/h2-4,9,14,16,18H,5-8,10H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone?
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 136587475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).