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

C17H26N2O2 — CID 98778940

IUPAC(4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1coc(CN2CC[C@@H]3OCCN(CC4CC4)[C@@H]3CC2)c1
InChIInChI=1S/C17H26N2O2/c1-2-15(20-10-1)13-18-7-5-16-17(6-8-18)21-11-9-19(16)12-14-3-4-14/h1-2,10,14,16-17H,3-9,11-13H2/t16-,17+/m1/s1
InChIKeyOXKNUNVMFCNJIV-SJORKVTESA-N
MW290.41 g/mol
LogP2.35
Rot. Bonds4

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

(4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (PubChem CID 98778940) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.

Molecular Properties

Compound Name(4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID98778940
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1coc(CN2CC[C@@H]3OCCN(CC4CC4)[C@@H]3CC2)c1
InChIInChI=1S/C17H26N2O2/c1-2-15(20-10-1)13-18-7-5-16-17(6-8-18)21-11-9-19(16)12-14-3-4-14/h1-2,10,14,16-17H,3-9,11-13H2/t16-,17+/m1/s1
InChIKeyOXKNUNVMFCNJIV-SJORKVTESA-N
XLogP2.35
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-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

4-(cyclopropylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131645182
7-(furan-2-ylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155838244
(4aS,9aS)-4-(cyclopropylmethyl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124835610
(3aR,5S,7aR)-1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380090
1-(furan-2-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 91664788
[(4aS,8aS)-6-(furan-2-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 98895158
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124797449
(4aS,7aR)-6-(furan-2-ylmethyl)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124808437
(3aR,6S,7aR)-4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 97365132
1-(furan-2-ylmethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 86253291
1-(furan-2-ylmethyl)pyrrolidin-3-amine;dihydrochloride
CID 53422470
4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The IUPAC name of (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (CID 98778940) is (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-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-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The canonical SMILES for (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is c1coc(CN2CC[C@@H]3OCCN(CC4CC4)[C@@H]3CC2)c1.
What is the InChIKey of (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The InChIKey is OXKNUNVMFCNJIV-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-15(20-10-1)13-18-7-5-16-17(6-8-18)21-11-9-19(16)12-14-3-4-14/h1-2,10,14,16-17H,3-9,11-13H2/t16-,17+/m1/s1.
What are the key properties of (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
(4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine has a molecular weight of 290.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4-(cyclopropylmethyl)-7-(furan-2-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is sourced from PubChem (CID 98778940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).