4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

C18H23N5O — CID 131643849

IUPAC4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1
InChIInChI=1S/C18H23N5O/c1-6-20-18(21-7-1)22-10-4-16-17(5-11-22)24-13-12-23(16)14-15-2-8-19-9-3-15/h1-3,6-9,16-17H,4-5,10-14H2
InChIKeyLRYSOELNLJUUDQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.74
Rot. Bonds3

About 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine

4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (PubChem CID 131643849) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID131643849
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1
InChIInChI=1S/C18H23N5O/c1-6-20-18(21-7-1)22-10-4-16-17(5-11-22)24-13-12-23(16)14-15-2-8-19-9-3-15/h1-3,6-9,16-17H,4-5,10-14H2
InChIKeyLRYSOELNLJUUDQ-UHFFFAOYSA-N
XLogP1.74
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 131656472
7-pyrimidin-2-yl-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 134078245
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 98896817
(4aS,8aS)-6-ethylsulfonyl-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895691
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
(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
(4aR,8aS)-6-[(2-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 125191808
1-[(4aR,8aR)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-2-cyclopentylethanone
CID 124795101
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[(1S,2S)-2-methylcyclopropyl]methanone
CID 98894876
(4aS,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 124791652
[(4aS,8aS)-4-(pyridin-4-ylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 131685934
4-benzyl-6-(5-chloropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 71970383

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The IUPAC name of 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine (CID 131643849) is 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is c1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
The InChIKey is LRYSOELNLJUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-6-20-18(21-7-1)22-10-4-16-17(5-11-22)24-13-12-23(16)14-15-2-8-19-9-3-15/h1-3,6-9,16-17H,4-5,10-14H2.
What are the key properties of 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine?
4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine has a molecular weight of 325.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-7-pyrimidin-2-yl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine is sourced from PubChem (CID 131643849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).