[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone

C15H23N5O2 — CID 124520949

IUPAC[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@H]21
InChIInChI=1S/C15H23N5O2/c21-15(19-5-1-2-6-19)20-7-8-22-14-12(3-4-13(14)20)9-18-10-16-17-11-18/h10-14H,1-9H2/t12-,13+,14+/m0/s1
InChIKeyVVQUGJIQQPKRHR-BFHYXJOUSA-N
MW305.38 g/mol
LogP0.97
Rot. Bonds2

About [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone

[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 124520949) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID124520949
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@H]21
InChIInChI=1S/C15H23N5O2/c21-15(19-5-1-2-6-19)20-7-8-22-14-12(3-4-13(14)20)9-18-10-16-17-11-18/h10-14H,1-9H2/t12-,13+,14+/m0/s1
InChIKeyVVQUGJIQQPKRHR-BFHYXJOUSA-N
XLogP0.97
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

pyrrolidin-1-yl-[7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131642715
[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 124520951
[(4aS,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(oxan-4-yl)methanone
CID 124520952
[(4aR,7R,7aS)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 125232008
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone
CID 97365990
[(4aR,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787865
[(4aS,7S,7aR)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 124787866
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124797449
(4aR,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124782362
2-methoxy-1-[7-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]ethanone
CID 155875992
[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134078311

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone (CID 124520949) is [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@H]21.
What is the InChIKey of [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VVQUGJIQQPKRHR-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H23N5O2/c21-15(19-5-1-2-6-19)20-7-8-22-14-12(3-4-13(14)20)9-18-10-16-17-11-18/h10-14H,1-9H2/t12-,13+,14+/m0/s1.
What are the key properties of [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone?
[(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 305.38 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,7aR)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124520949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).