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

C22H25FN2O2 — CID 56775051

IUPAC(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(CCCc3ccccc3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-19-10-8-18(9-11-19)13-25-20-14-24(15-21(20)27-16-22(25)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/t20-,21+/m1/s1
InChIKeyQCNIZVXQFRJXFE-RTWAWAEBSA-N
MW368.45 g/mol
LogP2.87
Rot. Bonds6

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

(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775051) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775051
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(CCCc3ccccc3)C[C@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O2/c23-19-10-8-18(9-11-19)13-25-20-14-24(15-21(20)27-16-22(25)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/t20-,21+/m1/s1
InChIKeyQCNIZVXQFRJXFE-RTWAWAEBSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775051) is (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(CCCc3ccccc3)C[C@H]2N1Cc1ccc(F)cc1.
What is the InChIKey of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is QCNIZVXQFRJXFE-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-19-10-8-18(9-11-19)13-25-20-14-24(15-21(20)27-16-22(25)26)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-21H,4,7,12-16H2/t20-,21+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 368.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).