(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H24N2O3 — CID 97402760

IUPAC(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@@H]3CN(CC4CC4)C[C@H]32)cc1
InChIInChI=1S/C18H24N2O3/c1-22-15-6-4-14(5-7-15)9-20-16-10-19(8-13-2-3-13)11-17(16)23-12-18(20)21/h4-7,13,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyHWIJCQSLIOVNGZ-IAGOWNOFSA-N
MW316.40 g/mol
LogP1.52
Rot. Bonds5

About (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402760) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402760
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@@H]3CN(CC4CC4)C[C@H]32)cc1
InChIInChI=1S/C18H24N2O3/c1-22-15-6-4-14(5-7-15)9-20-16-10-19(8-13-2-3-13)11-17(16)23-12-18(20)21/h4-7,13,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1
InChIKeyHWIJCQSLIOVNGZ-IAGOWNOFSA-N
XLogP1.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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
(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,7aS)-4-(cyclopropylmethyl)-6-(4-methoxypyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775166
(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
(4aS,9aS)-4-benzyl-7-[(2,5-dimethoxyphenyl)methyl]-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134808928
(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
(4aR,7aR)-4-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155824593
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402760) is (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)CO[C@@H]3CN(CC4CC4)C[C@H]32)cc1.
What is the InChIKey of (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is HWIJCQSLIOVNGZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-22-15-6-4-14(5-7-15)9-20-16-10-19(8-13-2-3-13)11-17(16)23-12-18(20)21/h4-7,13,16-17H,2-3,8-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 316.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).