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

C16H22N4O2 — CID 97423108

IUPAC[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-16(15-17-4-1-5-18-15)20-10-13-9-19(8-12-2-3-12)6-7-22-14(13)11-20/h1,4-5,12-14H,2-3,6-11H2/t13-,14+/m0/s1
InChIKeySZQQUFOMJPSVBR-UONOGXRCSA-N
MW302.38 g/mol
LogP0.66
Rot. Bonds3

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

[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone (PubChem CID 97423108) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 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]-pyrimidin-2-ylmethanone.

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]-pyrimidin-2-ylmethanone
PubChem CID97423108
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1
InChIInChI=1S/C16H22N4O2/c21-16(15-17-4-1-5-18-15)20-10-13-9-19(8-12-2-3-12)6-7-22-14(13)11-20/h1,4-5,12-14H,2-3,6-11H2/t13-,14+/m0/s1
InChIKeySZQQUFOMJPSVBR-UONOGXRCSA-N
XLogP0.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.66
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]-pyrimidin-2-ylmethanone 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]-pyrimidin-2-ylmethanone?
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]-pyrimidin-2-ylmethanone (CID 97423108) is [(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone.
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]-pyrimidin-2-ylmethanone?
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]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1.
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]-pyrimidin-2-ylmethanone?
The InChIKey is SZQQUFOMJPSVBR-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-16(15-17-4-1-5-18-15)20-10-13-9-19(8-12-2-3-12)6-7-22-14(13)11-20/h1,4-5,12-14H,2-3,6-11H2/t13-,14+/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]-pyrimidin-2-ylmethanone?
[(5aS,8aS)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrimidin-2-ylmethanone has a molecular weight of 302.38 g/mol, XLogP of 0.66, 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]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97423108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).