(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

C14H24N4O3S — CID 91915784

IUPAC(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCCn1cc(S(=O)(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)cn1
InChIInChI=1S/C14H24N4O3S/c1-3-17-9-13(8-15-17)22(19,20)18-5-4-12-11-21-7-6-16(2)14(12)10-18/h8-9,12,14H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyJTWYHWMAVHUNBS-TZMCWYRMSA-N
MW328.44 g/mol
LogP0.24
Rot. Bonds3

About (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine

(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (PubChem CID 91915784) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
PubChem CID91915784
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine
SMILESCCn1cc(S(=O)(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)cn1
InChIInChI=1S/C14H24N4O3S/c1-3-17-9-13(8-15-17)22(19,20)18-5-4-12-11-21-7-6-16(2)14(12)10-18/h8-9,12,14H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1
InChIKeyJTWYHWMAVHUNBS-TZMCWYRMSA-N
XLogP0.24
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The IUPAC name of (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine (CID 91915784) is (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine.
What is the SMILES notation for (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The canonical SMILES for (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is CCn1cc(S(=O)(=O)N2CC[C@@H]3COCCN(C)[C@@H]3C2)cn1.
What is the InChIKey of (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
The InChIKey is JTWYHWMAVHUNBS-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-3-17-9-13(8-15-17)22(19,20)18-5-4-12-11-21-7-6-16(2)14(12)10-18/h8-9,12,14H,3-7,10-11H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine?
(5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine has a molecular weight of 328.44 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-8-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[3,4-e][1,4]oxazepine is sourced from PubChem (CID 91915784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).