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

C15H23N5O2 — CID 131642715

IUPACpyrrolidin-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
SMILESO=C(N1CCCC1)N1CCOC2C(Cn3cnnc3)CCC21
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
InChIKeyVVQUGJIQQPKRHR-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.97
Rot. Bonds2

About 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

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 (PubChem CID 131642715) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyrrolidin-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
PubChem CID131642715
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Namepyrrolidin-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
SMILESO=C(N1CCCC1)N1CCOC2C(Cn3cnnc3)CCC21
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
InChIKeyVVQUGJIQQPKRHR-UHFFFAOYSA-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 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 with MolForge

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Related Compounds

[(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
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N1CCCC1)N1CCOC2C(Cn3cnnc3)CCC21.
What is the InChIKey of 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?
The InChIKey is VVQUGJIQQPKRHR-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 131642715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).