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

C19H21N3O2 — CID 56775016

IUPAC(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccnc1
InChIInChI=1S/C19H21N3O2/c23-19-14-24-18-13-21(10-15-5-2-1-3-6-15)12-17(18)22(19)11-16-7-4-8-20-9-16/h1-9,17-18H,10-14H2/t17-,18+/m1/s1
InChIKeyFWACSQVSPOAPRM-MSOLQXFVSA-N
MW323.40 g/mol
LogP1.69
Rot. Bonds4

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

(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775016) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775016
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccnc1
InChIInChI=1S/C19H21N3O2/c23-19-14-24-18-13-21(10-15-5-2-1-3-6-15)12-17(18)22(19)11-16-7-4-8-20-9-16/h1-9,17-18H,10-14H2/t17-,18+/m1/s1
InChIKeyFWACSQVSPOAPRM-MSOLQXFVSA-N
XLogP1.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aS)-6-benzyl-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

2-Methyl-4-phenyl-9-(2-pyridin-3-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562372
2-Methyl-9-(2-phenylethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562502
2-Methyl-9-(2-phenylethyl)-4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562573
2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
4-(5-Fluoro-3-pyridinyl)-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567547
2-Methyl-4-phenyl-9-(2-pyridin-4-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567672
N-[4-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]butyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510940
Ethyl {[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]carbamoyl}formate
CID 16017383
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775058
US10071974, Example 109
CID 121346580

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775016) is (4aR,7aS)-6-benzyl-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-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccccc3)C[C@H]2N1Cc1cccnc1.
What is the InChIKey of (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is FWACSQVSPOAPRM-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19-14-24-18-13-21(10-15-5-2-1-3-6-15)12-17(18)22(19)11-16-7-4-8-20-9-16/h1-9,17-18H,10-14H2/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 323.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-benzyl-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).