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

C19H27ClN2O4 — CID 154822893

IUPAC(5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCCOc1cc(CN2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)cc(Cl)c1OCC
InChIInChI=1S/C19H27ClN2O4/c1-4-24-16-9-13(8-14(20)19(16)25-5-2)10-22-11-15-17(12-22)26-7-6-18(23)21(15)3/h8-9,15,17H,4-7,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyNOUMOJLGZLKMSP-RDJZCZTQSA-N
MW382.89 g/mol
LogP2.57
Rot. Bonds6

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

(5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154822893) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)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-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154822893
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name(5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESCCOc1cc(CN2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)cc(Cl)c1OCC
InChIInChI=1S/C19H27ClN2O4/c1-4-24-16-9-13(8-14(20)19(16)25-5-2)10-22-11-15-17(12-22)26-7-6-18(23)21(15)3/h8-9,15,17H,4-7,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyNOUMOJLGZLKMSP-RDJZCZTQSA-N
XLogP2.57
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)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-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154822893) is (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)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-[(3-chloro-4,5-diethoxyphenyl)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-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is CCOc1cc(CN2C[C@@H]3OCCC(=O)N(C)[C@H]3C2)cc(Cl)c1OCC.
What is the InChIKey of (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is NOUMOJLGZLKMSP-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-4-24-16-9-13(8-14(20)19(16)25-5-2)10-22-11-15-17(12-22)26-7-6-18(23)21(15)3/h8-9,15,17H,4-7,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 382.89 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(3-chloro-4,5-diethoxyphenyl)methyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154822893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).