(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H22N4O3S — CID 97476945

IUPAC(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C15H22N4O3S/c1-11-2-5-15(17-16-11)18-8-12-9-19(6-7-22-14(12)10-18)23(20,21)13-3-4-13/h2,5,12-14H,3-4,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyIAPPIWPLSQQLSU-TZMCWYRMSA-N
MW338.43 g/mol
LogP0.41
Rot. Bonds3

About (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97476945) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97476945
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCc1ccc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)nn1
InChIInChI=1S/C15H22N4O3S/c1-11-2-5-15(17-16-11)18-8-12-9-19(6-7-22-14(12)10-18)23(20,21)13-3-4-13/h2,5,12-14H,3-4,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyIAPPIWPLSQQLSU-TZMCWYRMSA-N
XLogP0.41
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-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 (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97476945) is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is Cc1ccc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)nn1.
What is the InChIKey of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is IAPPIWPLSQQLSU-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-11-2-5-15(17-16-11)18-8-12-9-19(6-7-22-14(12)10-18)23(20,21)13-3-4-13/h2,5,12-14H,3-4,6-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 338.43 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97476945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).