2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide

C18H25N3O4 — CID 97402762

IUPAC2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(CN2C(=O)CO[C@@H]3CN(CC(=O)N(C)C)C[C@H]32)cc1
InChIInChI=1S/C18H25N3O4/c1-19(2)17(22)11-20-9-15-16(10-20)25-12-18(23)21(15)8-13-4-6-14(24-3)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyXHZLIVNUTIGHSW-HZPDHXFCSA-N
MW347.42 g/mol
LogP0.19
Rot. Bonds5

About 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide

2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide (PubChem CID 97402762) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
PubChem CID97402762
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide
SMILESCOc1ccc(CN2C(=O)CO[C@@H]3CN(CC(=O)N(C)C)C[C@H]32)cc1
InChIInChI=1S/C18H25N3O4/c1-19(2)17(22)11-20-9-15-16(10-20)25-12-18(23)21(15)8-13-4-6-14(24-3)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyXHZLIVNUTIGHSW-HZPDHXFCSA-N
XLogP0.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402760
(4aR,7aS)-6-(1H-imidazol-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775085
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(2S,6S)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594006
(4aR,7aR)-4-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131278
(3S)-N-[3-(dimethylamino)-3-oxopropyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95297526
(4aS,7aS)-4-[(4-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138722
(5aS,8aS)-5-benzyl-7-(2-oxo-2-piperidin-1-ylethyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819072
(2S,6S)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594143
(2R)-10-ethyl-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587908
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 9129867

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide (CID 97402762) is 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide is COc1ccc(CN2C(=O)CO[C@@H]3CN(CC(=O)N(C)C)C[C@H]32)cc1.
What is the InChIKey of 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide?
The InChIKey is XHZLIVNUTIGHSW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19(2)17(22)11-20-9-15-16(10-20)25-12-18(23)21(15)8-13-4-6-14(24-3)7-5-13/h4-7,15-16H,8-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide?
2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide has a molecular weight of 347.42 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-4-[(4-methoxyphenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97402762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).