(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C20H28N4O2 — CID 97420340

IUPAC(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccccc1CN1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1
InChIInChI=1S/C20H28N4O2/c1-22-10-16(9-21-22)11-23-7-8-26-20-15-24(14-18(20)13-23)12-17-5-3-4-6-19(17)25-2/h3-6,9-10,18,20H,7-8,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyRGFCYWDTXBKLOS-AZUAARDMSA-N
MW356.47 g/mol
LogP1.76
Rot. Bonds5

About (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420340) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420340
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccccc1CN1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1
InChIInChI=1S/C20H28N4O2/c1-22-10-16(9-21-22)11-23-7-8-26-20-15-24(14-18(20)13-23)12-17-5-3-4-6-19(17)25-2/h3-6,9-10,18,20H,7-8,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyRGFCYWDTXBKLOS-AZUAARDMSA-N
XLogP1.76
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Related Compounds

(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420164
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-2-yl)methanone
CID 97420328
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-3-yl)methanone
CID 97420329
2-isoquinolin-3-yl-4-[(2-methoxyphenyl)methyl]morpholine
CID 110218627
(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 28925110
(2S)-2-[6-(4-methoxyphenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 124975171
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155854559
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98896503
(2S)-2-[6-[(2-methylphenyl)methyl]-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 124968837
(2S)-2-[6-methyl-4-[(2-methylphenyl)methyl]-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 124949780

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420340) is (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COc1ccccc1CN1C[C@@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is RGFCYWDTXBKLOS-AZUAARDMSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-22-10-16(9-21-22)11-23-7-8-26-20-15-24(14-18(20)13-23)12-17-5-3-4-6-19(17)25-2/h3-6,9-10,18,20H,7-8,11-15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 356.47 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).