1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone

C14H21ClN4O4S — CID 131691460

IUPAC1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C14H21ClN4O4S/c1-24(21,22)19-6-7-23-13-3-5-17(4-2-12(13)19)14(20)10-18-9-11(15)8-16-18/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1
InChIKeyFMUQVLKHJQDKNS-CHWSQXEVSA-N
MW376.87 g/mol
LogP0.19
Rot. Bonds3

About 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone

1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone (PubChem CID 131691460) has the molecular formula C14H21ClN4O4S and a molecular weight of 376.87 g/mol. Its IUPAC name is 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone
PubChem CID131691460
Molecular FormulaC14H21ClN4O4S
Molecular Weight376.87 g/mol
Exact Mass376.10
IUPAC Name1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone
SMILESCS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21
InChIInChI=1S/C14H21ClN4O4S/c1-24(21,22)19-6-7-23-13-3-5-17(4-2-12(13)19)14(20)10-18-9-11(15)8-16-18/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1
InChIKeyFMUQVLKHJQDKNS-CHWSQXEVSA-N
XLogP0.19
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone (CID 131691460) is 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone is CS(=O)(=O)N1CCO[C@@H]2CCN(C(=O)Cn3cc(Cl)cn3)CC[C@H]21.
What is the InChIKey of 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone?
The InChIKey is FMUQVLKHJQDKNS-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21ClN4O4S/c1-24(21,22)19-6-7-23-13-3-5-17(4-2-12(13)19)14(20)10-18-9-11(15)8-16-18/h8-9,12-13H,2-7,10H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone?
1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone has a molecular weight of 376.87 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aR)-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-2-(4-chloropyrazol-1-yl)ethanone is sourced from PubChem (CID 131691460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).