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

C17H28N4O — CID 97420345

IUPAC(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1
InChIInChI=1S/C17H28N4O/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16/h8-9,15-17H,2-7,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyCOIBOYJLJLBDQY-DOTOQJQBSA-N
MW304.44 g/mol
LogP1.50
Rot. Bonds3

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

(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420345) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is (5aS,8aS)-7-cyclopentyl-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-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420345
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name(5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1
InChIInChI=1S/C17H28N4O/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16/h8-9,15-17H,2-7,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyCOIBOYJLJLBDQY-DOTOQJQBSA-N
XLogP1.50
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-cyclopentyl-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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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-cyclopentyl-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-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420345) is (5aS,8aS)-7-cyclopentyl-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-cyclopentyl-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-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cn1cc(CN2CCO[C@@H]3CN(C4CCCC4)C[C@@H]3C2)cn1.
What is the InChIKey of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is COIBOYJLJLBDQY-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H28N4O/c1-19-9-14(8-18-19)10-20-6-7-22-17-13-21(12-15(17)11-20)16-4-2-3-5-16/h8-9,15-17H,2-7,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (5aS,8aS)-7-cyclopentyl-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-cyclopentyl-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 304.44 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-cyclopentyl-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 97420345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).