[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone

C18H23N3O3 — CID 97365304

IUPAC[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C18H23N3O3/c1-3-23-15-9-8-14-17(15)24-11-10-21(14)18(22)16-12-6-4-5-7-13(12)20(2)19-16/h4-7,14-15,17H,3,8-11H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyHTTHXNOMXRONRO-ZMSDIMECSA-N
MW329.40 g/mol
LogP1.98
Rot. Bonds3

About [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone

[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 97365304) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
PubChem CID97365304
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C18H23N3O3/c1-3-23-15-9-8-14-17(15)24-11-10-21(14)18(22)16-12-6-4-5-7-13(12)20(2)19-16/h4-7,14-15,17H,3,8-11H2,1-2H3/t14-,15+,17+/m0/s1
InChIKeyHTTHXNOMXRONRO-ZMSDIMECSA-N
XLogP1.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone with MolForge

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Related Compounds

[(4aS,7R,7aR)-7-propan-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
CID 97365728
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone
CID 124826721
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824187
[(4aS,7S,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindol-3-yl)methanone
CID 97365849
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848742
1-[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-pyridin-2-ylethanone
CID 124826822
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669
[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133139635
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133142735
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
[(4aR,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 134690177

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone (CID 97365304) is [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1nn(C)c2ccccc12.
What is the InChIKey of [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is HTTHXNOMXRONRO-ZMSDIMECSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-23-15-9-8-14-17(15)24-11-10-21(14)18(22)16-12-6-4-5-7-13(12)20(2)19-16/h4-7,14-15,17H,3,8-11H2,1-2H3/t14-,15+,17+/m0/s1.
What are the key properties of [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone?
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 329.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 97365304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).