(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

C15H22N4O3S — CID 124780100

IUPAC(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2CCN(c3ncccn3)CC[C@H]21
InChIInChI=1S/C15H22N4O3S/c20-23(21,12-2-3-12)19-10-11-22-14-5-9-18(8-4-13(14)19)15-16-6-1-7-17-15/h1,6-7,12-14H,2-5,8-11H2/t13-,14+/m1/s1
InChIKeyYCIHFPYKODVWKN-KGLIPLIRSA-N
MW338.43 g/mol
LogP0.64
Rot. Bonds3

About (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (PubChem CID 124780100) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.

Molecular Properties

Compound Name(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID124780100
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESO=S(=O)(C1CC1)N1CCO[C@H]2CCN(c3ncccn3)CC[C@H]21
InChIInChI=1S/C15H22N4O3S/c20-23(21,12-2-3-12)19-10-11-22-14-5-9-18(8-4-13(14)19)15-16-6-1-7-17-15/h1,6-7,12-14H,2-5,8-11H2/t13-,14+/m1/s1
InChIKeyYCIHFPYKODVWKN-KGLIPLIRSA-N
XLogP0.64
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 ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The IUPAC name of (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (CID 124780100) is (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.
What is the SMILES notation for (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The canonical SMILES for (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is O=S(=O)(C1CC1)N1CCO[C@H]2CCN(c3ncccn3)CC[C@H]21.
What is the InChIKey of (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The InChIKey is YCIHFPYKODVWKN-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22N4O3S/c20-23(21,12-2-3-12)19-10-11-22-14-5-9-18(8-4-13(14)19)15-16-6-1-7-17-15/h1,6-7,12-14H,2-5,8-11H2/t13-,14+/m1/s1.
What are the key properties of (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
(4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine has a molecular weight of 338.43 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4-cyclopropylsulfonyl-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is sourced from PubChem (CID 124780100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).