[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone

C15H22N6O2 — CID 133135825

IUPAC[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
SMILESO=C(C1CCNN1)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C15H22N6O2/c22-14(12-2-5-18-19-12)21-9-11-8-20(6-7-23-13(11)10-21)15-16-3-1-4-17-15/h1,3-4,11-13,18-19H,2,5-10H2/t11-,12?,13+/m0/s1
InChIKeyVHAYSZDEJCOPRO-IAMFDIQRSA-N
MW318.38 g/mol
LogP-0.99
Rot. Bonds2

About [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone

[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone (PubChem CID 133135825) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone.

Molecular Properties

Compound Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
PubChem CID133135825
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
SMILESO=C(C1CCNN1)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1
InChIInChI=1S/C15H22N6O2/c22-14(12-2-5-18-19-12)21-9-11-8-20(6-7-23-13(11)10-21)15-16-3-1-4-17-15/h1,3-4,11-13,18-19H,2,5-10H2/t11-,12?,13+/m0/s1
InChIKeyVHAYSZDEJCOPRO-IAMFDIQRSA-N
XLogP-0.99
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
CID 98779007
[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
CID 97409985
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869362
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865270
[(3aS,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(oxan-4-yl)methanone
CID 97377128
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclobutylmethanone
CID 97402596
pyrazolidin-3-yl-(11-pyridin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone
CID 134070411
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylcyclobutyl)methanone
CID 131690974
4-pyrimidin-2-yl-8-(thiophen-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 131659151
1-(4-pyrimidin-2-ylmorpholin-2-yl)ethanamine
CID 115315809

Frequently Asked Questions

What is the IUPAC name of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone?
The IUPAC name of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone (CID 133135825) is [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone.
What is the SMILES notation for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone?
The canonical SMILES for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone is O=C(C1CCNN1)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1.
What is the InChIKey of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone?
The InChIKey is VHAYSZDEJCOPRO-IAMFDIQRSA-N. The full InChI is InChI=1S/C15H22N6O2/c22-14(12-2-5-18-19-12)21-9-11-8-20(6-7-23-13(11)10-21)15-16-3-1-4-17-15/h1,3-4,11-13,18-19H,2,5-10H2/t11-,12?,13+/m0/s1.
What are the key properties of [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone?
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone has a molecular weight of 318.38 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone is sourced from PubChem (CID 133135825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).