(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

C18H29N3O2 — CID 124835610

IUPAC(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
SMILESCc1noc(C)c1CN1CC[C@@H]2OCCN(CC3CC3)[C@H]2CC1
InChIInChI=1S/C18H29N3O2/c1-13-16(14(2)23-19-13)12-20-7-5-17-18(6-8-20)22-10-9-21(17)11-15-3-4-15/h15,17-18H,3-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyYWJTZULSFFEVBM-ROUUACIJSA-N
MW319.45 g/mol
LogP2.37
Rot. Bonds4

About (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

(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 (PubChem CID 124835610) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124835610
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(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
SMILESCc1noc(C)c1CN1CC[C@@H]2OCCN(CC3CC3)[C@H]2CC1
InChIInChI=1S/C18H29N3O2/c1-13-16(14(2)23-19-13)12-20-7-5-17-18(6-8-20)22-10-9-21(17)11-15-3-4-15/h15,17-18H,3-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyYWJTZULSFFEVBM-ROUUACIJSA-N
XLogP2.37
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

[4-(cyclopropylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 131652948
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
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907958
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653284
(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
1-cyclopropyl-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]morpholin-2-yl]methyl]-N-methylmethanamine
CID 128996868
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone
CID 124805673
3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940726
1-[(2S,3aR,7aS)-1-(cyclopropylmethyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460094
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 63849125
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(C)c1CN1CC[C@@H]2OCCN(CC3CC3)[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is YWJTZULSFFEVBM-ROUUACIJSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13-16(14(2)23-19-13)12-20-7-5-17-18(6-8-20)22-10-9-21(17)11-15-3-4-15/h15,17-18H,3-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124835610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).