[(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

C16H19N3O3 — CID 124787865

IUPAC[(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
SMILESO=C(c1ccco1)N1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@H]21
InChIInChI=1S/C16H19N3O3/c20-16(14-2-1-8-21-14)19-7-9-22-15-12(3-4-13(15)19)10-18-6-5-17-11-18/h1-2,5-6,8,11-13,15H,3-4,7,9-10H2/t12-,13+,15+/m0/s1
InChIKeyGCQLMOKMECMKOJ-GZBFAFLISA-N
MW301.35 g/mol
LogP1.80
Rot. Bonds3

About [(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

[(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 (PubChem CID 124787865) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124787865
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name[(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
SMILESO=C(c1ccco1)N1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@H]21
InChIInChI=1S/C16H19N3O3/c20-16(14-2-1-8-21-14)19-7-9-22-15-12(3-4-13(15)19)10-18-6-5-17-11-18/h1-2,5-6,8,11-13,15H,3-4,7,9-10H2/t12-,13+,15+/m0/s1
InChIKeyGCQLMOKMECMKOJ-GZBFAFLISA-N
XLogP1.80
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone
CID 97388261
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
(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)-7-(imidazol-1-ylmethyl)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124814159
(4aR,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520246
[(4aS,7R,7aR)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853544
[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-thiophen-3-ylmethanone
CID 134078311
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]-pyrrolidin-1-ylmethanone
CID 124520949
(3-chlorophenyl)-[7-(pyrazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 155879137
pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone
CID 131659280

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccco1)N1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is GCQLMOKMECMKOJ-GZBFAFLISA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16(14-2-1-8-21-14)19-7-9-22-15-12(3-4-13(15)19)10-18-6-5-17-11-18/h1-2,5-6,8,11-13,15H,3-4,7,9-10H2/t12-,13+,15+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 301.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124787865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).