(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C20H21N3O4 — CID 56775240

IUPAC(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H21N3O4/c1-26-16-6-4-15(5-7-16)20(25)22-11-17-18(12-22)27-13-19(24)23(17)10-14-3-2-8-21-9-14/h2-9,17-18H,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyWPDIDYKFQDLMAB-MSOLQXFVSA-N
MW367.41 g/mol
LogP1.34
Rot. Bonds4

About (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775240) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775240
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H21N3O4/c1-26-16-6-4-15(5-7-16)20(25)22-11-17-18(12-22)27-13-19(24)23(17)10-14-3-2-8-21-9-14/h2-9,17-18H,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyWPDIDYKFQDLMAB-MSOLQXFVSA-N
XLogP1.34
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

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4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
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4-Acetyl-3-hydroxy-5-(4-methoxy-phenyl)-1-pyridin-3-ylmethyl-1,5-dihydro-pyrrol-2-one
CID 3141388
[4-(2-Pyridin-4-yl-2,8-diaza-spiro[4.5]decane-8-carbonyl)-phenoxy]-acetic acid
CID 9843636
N-2-butyn-1-yl-N-(2-furylmethyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24817101
N-hydroxy-2-(4-methoxybenzoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxamide
CID 87400677
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-furanyl)methyl]-N-(3-pyridinylmethyl)acetamide
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CID 1970321
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775240) is (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WPDIDYKFQDLMAB-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-26-16-6-4-15(5-7-16)20(25)22-11-17-18(12-22)27-13-19(24)23(17)10-14-3-2-8-21-9-14/h2-9,17-18H,10-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 367.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(4-methoxybenzoyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).