(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C19H28FN3O — CID 97402855

IUPAC(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C19H28FN3O/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21/h3-6,18-19H,1-2,7-15H2/t18-,19+/m1/s1
InChIKeyWVYHJOGNOSKVFP-MOPGFXCFSA-N
MW333.45 g/mol
LogP1.81
Rot. Bonds5

About (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97402855) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97402855
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1
InChIInChI=1S/C19H28FN3O/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21/h3-6,18-19H,1-2,7-15H2/t18-,19+/m1/s1
InChIKeyWVYHJOGNOSKVFP-MOPGFXCFSA-N
XLogP1.81
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10856960
(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-benzyl-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56744660
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
(4aR,7aS)-4-benzyl-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774992
(4aR,7aS)-6-cyclobutyl-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775048
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775051
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775059
(4aR,7aS)-6-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775277
(4aR,7aR)-4-[(3-fluorophenyl)methyl]-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402751
(4aR,7aR)-6-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508920
2-[(4aR,7aS)-6-[(3-fluorophenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide
CID 97510575

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97402855) is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Fc1ccc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)cc1.
What is the InChIKey of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is WVYHJOGNOSKVFP-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H28FN3O/c20-17-5-3-16(4-6-17)13-22-14-18-19(15-22)24-12-11-23(18)10-9-21-7-1-2-8-21/h3-6,18-19H,1-2,7-15H2/t18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 333.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97402855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).