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

C15H18ClFN2O2 — CID 154821844

IUPAC(5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]21
InChIInChI=1S/C15H18ClFN2O2/c1-18-13-8-19(9-14(13)21-5-4-15(18)20)7-10-6-11(17)2-3-12(10)16/h2-3,6,13-14H,4-5,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyRLPQBSAXYMJDNW-KBPBESRZSA-N
MW312.77 g/mol
LogP1.91
Rot. Bonds2

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

(5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154821844) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154821844
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name(5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCO[C@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]21
InChIInChI=1S/C15H18ClFN2O2/c1-18-13-8-19(9-14(13)21-5-4-15(18)20)7-10-6-11(17)2-3-12(10)16/h2-3,6,13-14H,4-5,7-9H2,1H3/t13-,14-/m0/s1
InChIKeyRLPQBSAXYMJDNW-KBPBESRZSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-Acetyl-4-(2-chloro-5-fluorobenzyl)-1,4-diazepan-6-ol
CID 70722736
1-[(5aR,8aS)-7-[(3-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420287
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
CID 97420289
1-[(2-Chlorophenyl)methyl]-5-[methyl(oxolan-3-yl)amino]azepan-2-one
CID 45929455
4-(2-Chloro-6-fluorobenzyl)-1,4-oxazepan-5-one
CID 72861498
4-(2-Chloro-5-fluorobenzyl)-1,4-oxazepan-5-one
CID 72910390
1-[(5aR,8aS)-7-[(2-chlorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023499
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-3-methoxy-N-methylpropanamide
CID 81082729
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625
1-[(6R)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118626
(4aS,7aS)-6-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110139948
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-hydroxypyrrolidin-1-yl)-N-methylpropanamide
CID 112435876

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154821844) is (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CN1C(=O)CCO[C@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]21.
What is the InChIKey of (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is RLPQBSAXYMJDNW-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-18-13-8-19(9-14(13)21-5-4-15(18)20)7-10-6-11(17)2-3-12(10)16/h2-3,6,13-14H,4-5,7-9H2,1H3/t13-,14-/m0/s1.
What are the key properties of (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 312.77 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154821844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).