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

C21H27N3O2 — CID 97420349

IUPAC(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18/h2-8,11,19,21H,9-10,12-16H2,1H3/t19-,21+/m0/s1
InChIKeyRTWLLPCHTOJXKY-PZJWPPBQSA-N
MW353.47 g/mol
LogP2.42
Rot. Bonds5

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

(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420349) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420349
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18/h2-8,11,19,21H,9-10,12-16H2,1H3/t19-,21+/m0/s1
InChIKeyRTWLLPCHTOJXKY-PZJWPPBQSA-N
XLogP2.42
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420349) is (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COc1ccc(CN2C[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)cc1.
What is the InChIKey of (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is RTWLLPCHTOJXKY-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-25-20-6-4-17(5-7-20)12-24-15-19-14-23(9-10-26-21(19)16-24)13-18-3-2-8-22-11-18/h2-8,11,19,21H,9-10,12-16H2,1H3/t19-,21+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 353.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).