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

C19H26N2O4 — CID 56775082

IUPAC(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@H]3CN(C4CCOCC4)C[C@H]32)cc1
InChIInChI=1S/C19H26N2O4/c1-23-16-4-2-14(3-5-16)10-21-17-11-20(15-6-8-24-9-7-15)12-18(17)25-13-19(21)22/h2-5,15,17-18H,6-13H2,1H3/t17-,18+/m1/s1
InChIKeyNZHKGZHROBGEJH-MSOLQXFVSA-N
MW346.43 g/mol
LogP1.29
Rot. Bonds4

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

(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775082) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775082
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOc1ccc(CN2C(=O)CO[C@H]3CN(C4CCOCC4)C[C@H]32)cc1
InChIInChI=1S/C19H26N2O4/c1-23-16-4-2-14(3-5-16)10-21-17-11-20(15-6-8-24-9-7-15)12-18(17)25-13-19(21)22/h2-5,15,17-18H,6-13H2,1H3/t17-,18+/m1/s1
InChIKeyNZHKGZHROBGEJH-MSOLQXFVSA-N
XLogP1.29
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775082) is (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)CO[C@H]3CN(C4CCOCC4)C[C@H]32)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is NZHKGZHROBGEJH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-23-16-4-2-14(3-5-16)10-21-17-11-20(15-6-8-24-9-7-15)12-18(17)25-13-19(21)22/h2-5,15,17-18H,6-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 346.43 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-methoxyphenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).