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

C18H22FN5O — CID 131656472

IUPAC7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESFc1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1
InChIInChI=1S/C18H22FN5O/c19-15-11-21-18(22-12-15)23-7-3-16-17(4-8-23)25-10-9-24(16)13-14-1-5-20-6-2-14/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2
InChIKeyQMJKMJSJHHZVIW-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.88
Rot. Bonds3

About 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

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 (PubChem CID 131656472) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID131656472
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name7-(5-fluoropyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESFc1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1
InChIInChI=1S/C18H22FN5O/c19-15-11-21-18(22-12-15)23-7-3-16-17(4-8-23)25-10-9-24(16)13-14-1-5-20-6-2-14/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2
InChIKeyQMJKMJSJHHZVIW-UHFFFAOYSA-N
XLogP1.88
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cnc(N2CCC3OCCN(Cc4ccncc4)C3CC2)nc1.
What is the InChIKey of 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?
The InChIKey is QMJKMJSJHHZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-11-21-18(22-12-15)23-7-3-16-17(4-8-23)25-10-9-24(16)13-14-1-5-20-6-2-14/h1-2,5-6,11-12,16-17H,3-4,7-10,13H2.
What are the key properties of 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?
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 has a molecular weight of 343.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131656472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).