[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone

C19H28N4O2 — CID 97420223

IUPAC[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H]3CN(CC4CCCC4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C19H28N4O2/c1-14-8-21-17(9-20-14)19(24)23-12-16-11-22(6-7-25-18(16)13-23)10-15-4-2-3-5-15/h8-9,15-16,18H,2-7,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyDVHMFPXHYASVEV-FUHWJXTLSA-N
MW344.46 g/mol
LogP1.75
Rot. Bonds3

About [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone

[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 97420223) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID97420223
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2C[C@@H]3CN(CC4CCCC4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C19H28N4O2/c1-14-8-21-17(9-20-14)19(24)23-12-16-11-22(6-7-25-18(16)13-23)10-15-4-2-3-5-15/h8-9,15-16,18H,2-7,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyDVHMFPXHYASVEV-FUHWJXTLSA-N
XLogP1.75
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone (CID 97420223) is [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2C[C@@H]3CN(CC4CCCC4)CCO[C@@H]3C2)cn1.
What is the InChIKey of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is DVHMFPXHYASVEV-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-8-21-17(9-20-14)19(24)23-12-16-11-22(6-7-25-18(16)13-23)10-15-4-2-3-5-15/h8-9,15-16,18H,2-7,10-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone?
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 344.46 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 97420223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).