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

C16H24N2O4S — CID 124522216

IUPAC(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESO=S(=O)(C1CC1)N1CCO[C@@H]2CCN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C16H24N2O4S/c19-23(20,14-1-2-14)18-8-10-22-16-4-7-17(6-3-15(16)18)11-13-5-9-21-12-13/h5,9,12,14-16H,1-4,6-8,10-11H2/t15-,16-/m1/s1
InChIKeyHHJDPSPTYHJBCN-HZPDHXFCSA-N
MW340.45 g/mol
LogP1.44
Rot. Bonds4

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

(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (PubChem CID 124522216) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.

Molecular Properties

Compound Name(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID124522216
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESO=S(=O)(C1CC1)N1CCO[C@@H]2CCN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C16H24N2O4S/c19-23(20,14-1-2-14)18-8-10-22-16-4-7-17(6-3-15(16)18)11-13-5-9-21-12-13/h5,9,12,14-16H,1-4,6-8,10-11H2/t15-,16-/m1/s1
InChIKeyHHJDPSPTYHJBCN-HZPDHXFCSA-N
XLogP1.44
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(furan-3-ylmethyl)-4-methylsulfonylpiperidine
CID 121183071
(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124844766
(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
(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98897662
(4aR,7aS)-6-(furan-3-ylmethyl)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377370
8-cyclopropylsulfonyl-4-(furan-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134070478
[(4R,4aS,8aR)-6-(furan-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 97367149
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596
(5aR,9aR)-8-(furan-3-ylmethyl)-4-[(3-methylphenyl)methyl]-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419376
(5aR,9aR)-8-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419322
4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
(2R,3aR,7aR)-5-(furan-3-ylmethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124830929

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The IUPAC name of (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (CID 124522216) is (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.
What is the SMILES notation for (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The canonical SMILES for (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-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(Cc3ccoc3)CC[C@H]21.
What is the InChIKey of (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The InChIKey is HHJDPSPTYHJBCN-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H24N2O4S/c19-23(20,14-1-2-14)18-8-10-22-16-4-7-17(6-3-15(16)18)11-13-5-9-21-12-13/h5,9,12,14-16H,1-4,6-8,10-11H2/t15-,16-/m1/s1.
What are the key properties of (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
(4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine has a molecular weight of 340.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-4-cyclopropylsulfonyl-7-(furan-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is sourced from PubChem (CID 124522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).