[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

C17H20F3N3O2 — CID 131688439

IUPAC[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)15-7-12(3-4-21-15)16(24)23-9-13-14(10-23)25-6-5-22(13)8-11-1-2-11/h3-4,7,11,13-14H,1-2,5-6,8-10H2/t13-,14+/m1/s1
InChIKeyZZNHASKGMCLJHY-KGLIPLIRSA-N
MW355.36 g/mol
LogP2.04
Rot. Bonds3

About [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone

[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 131688439) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID131688439
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESO=C(c1ccnc(C(F)(F)F)c1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1
InChIInChI=1S/C17H20F3N3O2/c18-17(19,20)15-7-12(3-4-21-15)16(24)23-9-13-14(10-23)25-6-5-22(13)8-11-1-2-11/h3-4,7,11,13-14H,1-2,5-6,8-10H2/t13-,14+/m1/s1
InChIKeyZZNHASKGMCLJHY-KGLIPLIRSA-N
XLogP2.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone with MolForge

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Related Compounds

1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-pyridin-2-ylethanone
CID 97402896
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
(3aR,6aR)-5-[2-(trifluoromethyl)pyridine-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 155871068
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98897595
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 131688081
[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837757
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155857161
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone (CID 131688439) is [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is O=C(c1ccnc(C(F)(F)F)c1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is ZZNHASKGMCLJHY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c18-17(19,20)15-7-12(3-4-21-15)16(24)23-9-13-14(10-23)25-6-5-22(13)8-11-1-2-11/h3-4,7,11,13-14H,1-2,5-6,8-10H2/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone?
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 355.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 131688439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).