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

C17H24N4O2 — CID 97474017

IUPAC[(5aS,8aS)-4-(cyclopropylmethyl)-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(CC4CC4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C17H24N4O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21/h6-7,13-14,16H,2-5,8-11H2,1H3/t14-,16+/m0/s1
InChIKeyDNZOGCACNHGCNY-GOEBONIOSA-N
MW316.40 g/mol
LogP0.97
Rot. Bonds3

About [(5aS,8aS)-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 97474017) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(5aS,8aS)-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID97474017
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(5aS,8aS)-4-(cyclopropylmethyl)-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(CC4CC4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C17H24N4O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21/h6-7,13-14,16H,2-5,8-11H2,1H3/t14-,16+/m0/s1
InChIKeyDNZOGCACNHGCNY-GOEBONIOSA-N
XLogP0.97
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,8aS)-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone (CID 97474017) is [(5aS,8aS)-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)CCO[C@@H]3C2)cn1.
What is the InChIKey of [(5aS,8aS)-4-(cyclopropylmethyl)-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 DNZOGCACNHGCNY-GOEBONIOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-6-19-15(7-18-12)17(22)21-10-14-9-20(8-13-2-3-13)4-5-23-16(14)11-21/h6-7,13-14,16H,2-5,8-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(5aS,8aS)-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 316.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-(cyclopropylmethyl)-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 97474017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).