(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C26H31N3O4 — CID 129454967

IUPAC(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccccc1CN1CCOCC1)N1C[C@@H]2OCC(=O)N(CCc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H31N3O4/c30-25-19-33-24-18-28(17-23(24)29(25)11-10-20-6-2-1-3-7-20)26(31)22-9-5-4-8-21(22)16-27-12-14-32-15-13-27/h1-9,23-24H,10-19H2/t23-,24-/m0/s1
InChIKeyGQUJPPMHOBAXCX-ZEQRLZLVSA-N
MW449.55 g/mol
LogP1.81
Rot. Bonds6

About (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 129454967) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID129454967
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccccc1CN1CCOCC1)N1C[C@@H]2OCC(=O)N(CCc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H31N3O4/c30-25-19-33-24-18-28(17-23(24)29(25)11-10-20-6-2-1-3-7-20)26(31)22-9-5-4-8-21(22)16-27-12-14-32-15-13-27/h1-9,23-24H,10-19H2/t23-,24-/m0/s1
InChIKeyGQUJPPMHOBAXCX-ZEQRLZLVSA-N
XLogP1.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aS)-6-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110150961
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
CID 131887032
CID 131887032
(5R)-3-benzyl-9-[2-(morpholin-4-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 129456932
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154569571
2-(morpholin-4-ylmethyl)benzohydrazide
CID 28985199
(5aS,8aS)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(4aR,7aR)-4-benzyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806513

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 129454967) is (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ccccc1CN1CCOCC1)N1C[C@@H]2OCC(=O)N(CCc3ccccc3)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is GQUJPPMHOBAXCX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-25-19-33-24-18-28(17-23(24)29(25)11-10-20-6-2-1-3-7-20)26(31)22-9-5-4-8-21(22)16-27-12-14-32-15-13-27/h1-9,23-24H,10-19H2/t23-,24-/m0/s1.
What are the key properties of (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 449.55 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[2-(morpholin-4-ylmethyl)benzoyl]-4-(2-phenylethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 129454967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).