(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C22H23FN2O3 — CID 154567261

IUPAC(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(Cc1cccc(F)c1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H23FN2O3/c23-18-8-4-7-17(11-18)12-22(27)24-14-19-20(15-24)28-10-9-21(26)25(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1
InChIKeyMEXDJGZJYTVWTM-PMACEKPBSA-N
MW382.43 g/mol
LogP2.40
Rot. Bonds4

About (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154567261) has the molecular formula C22H23FN2O3 and a molecular weight of 382.43 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154567261
Molecular FormulaC22H23FN2O3
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC Name(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(Cc1cccc(F)c1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C22H23FN2O3/c23-18-8-4-7-17(11-18)12-22(27)24-14-19-20(15-24)28-10-9-21(26)25(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1
InChIKeyMEXDJGZJYTVWTM-PMACEKPBSA-N
XLogP2.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Related Compounds

1-(2-Benzyl-6-oxa-2,9-diazaspiro[3.6]decan-9-yl)-2-(4-fluorophenyl)ethanone
CID 134805776
1-Benzyl-4-[(2,4-difluorophenyl)acetyl]-1,4-diazepan-6-ol
CID 72890028
1-Benzyl-4-[3-(3-fluorophenyl)propanoyl]-1,4-diazepan-6-ol
CID 72924160
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420286
4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806535
[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3,4-difluorophenyl)methanone
CID 97420155
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(2-fluorophenyl)ethanone
CID 97420219
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 97476991
1-[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-fluorophenyl)ethanone
CID 97477591
1-[(5aS,8aR)-1-[(3-fluoro-5-methylphenyl)methyl]-2,2-dioxo-3,4,5a,6,8,8a-hexahydropyrrolo[3,4-f][1,4,5]oxathiazepin-7-yl]-3-phenylpropan-1-one
CID 137954189
(5AR,8AR)-7-Benzoyl-1-(3-fluorobenzyl)octahydropyrrolo[3,4-B]azepin-2(1H)-one
CID 137961930
2-(4-fluorophenyl)-N-hydroxy-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]acetamide
CID 18392012

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154567261) is (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C(Cc1cccc(F)c1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is MEXDJGZJYTVWTM-PMACEKPBSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-18-8-4-7-17(11-18)12-22(27)24-14-19-20(15-24)28-10-9-21(26)25(19)13-16-5-2-1-3-6-16/h1-8,11,19-20H,9-10,12-15H2/t19-,20-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 382.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-[2-(3-fluorophenyl)acetyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154567261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).