[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone

C18H25N5O2 — CID 97420293

IUPAC[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cc(CN2C[C@@H]3CN(C(=O)c4cccn4C)CCO[C@@H]3C2)cn1
InChIInChI=1S/C18H25N5O2/c1-20-5-3-4-16(20)18(24)23-6-7-25-17-13-22(11-15(17)12-23)10-14-8-19-21(2)9-14/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyCQLIPAVTNSVMJO-NVXWUHKLSA-N
MW343.43 g/mol
LogP0.73
Rot. Bonds3

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

[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97420293) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97420293
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cc(CN2C[C@@H]3CN(C(=O)c4cccn4C)CCO[C@@H]3C2)cn1
InChIInChI=1S/C18H25N5O2/c1-20-5-3-4-16(20)18(24)23-6-7-25-17-13-22(11-15(17)12-23)10-14-8-19-21(2)9-14/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3/t15-,17-/m1/s1
InChIKeyCQLIPAVTNSVMJO-NVXWUHKLSA-N
XLogP0.73
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone (CID 97420293) is [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cc(CN2C[C@@H]3CN(C(=O)c4cccn4C)CCO[C@@H]3C2)cn1.
What is the InChIKey of [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is CQLIPAVTNSVMJO-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-20-5-3-4-16(20)18(24)23-6-7-25-17-13-22(11-15(17)12-23)10-14-8-19-21(2)9-14/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone?
[(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 343.43 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97420293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).