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

C15H22N4O4S — CID 97420276

IUPAC(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1
InChIInChI=1S/C15H22N4O4S/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12/h6,10-13H,2-5,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyGWEQVNLFJWJWGM-DGCLKSJQSA-N
MW354.43 g/mol
LogP0.11
Rot. Bonds4

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

(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420276) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420276
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1
InChIInChI=1S/C15H22N4O4S/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12/h6,10-13H,2-5,7-9H2,1H3/t11-,13-/m1/s1
InChIKeyGWEQVNLFJWJWGM-DGCLKSJQSA-N
XLogP0.11
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-Cyclopropylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane
CID 97472641
4-(6-{[1-(cyclopropylsulfonyl)tetrahydro-1H-pyrrol-3-yl]oxy}-4-pyrimidinyl)morpholine
CID 53185900
4-[6-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]oxypyrimidin-4-yl]morpholine
CID 95108129
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 155860466
4-(1-Cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-pyrrolidin-1-ylpyrimidine
CID 53185869
Sdccgsbi-0659069.P001
CID 53185885
4-(6-Methoxypyrimidin-4-yl)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131651483
N,N-Dimethyl-6-{[1-(methylsulfonyl)-3-pyrrolidinyl]oxy}-4-pyrimidinamine
CID 53185840
N-(6-{[1-(Ethylsulfonyl)tetrahydro-1H-pyrrol-3-YL]oxy}-4-pyrimidinyl)-N,N-dimethylamine
CID 53185841
Sdccgsbi-0659067.P001
CID 53185845
4-(6-{[1-(Methylsulfonyl)-3-pyrrolidinyl]oxy}-4-pyrimidinyl)morpholine
CID 53185898
4-(6-{[1-(Ethylsulfonyl)-3-pyrrolidinyl]oxy}-4-pyrimidinyl)morpholine
CID 53185899

Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420276) is (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-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-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)CCO[C@@H]3C2)ncn1.
What is the InChIKey of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is GWEQVNLFJWJWGM-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-22-15-6-14(16-10-17-15)18-7-11-8-19(4-5-23-13(11)9-18)24(20,21)12-2-3-12/h6,10-13H,2-5,7-9H2,1H3/t11-,13-/m1/s1.
What are the key properties of (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 354.43 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-4-cyclopropylsulfonyl-7-(6-methoxypyrimidin-4-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).