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

C18H29N5O — CID 134078245

IUPAC7-pyrimidin-2-yl-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1cnc(N2CCC3OCCN(CCN4CCCC4)C3CC2)nc1
InChIInChI=1S/C18H29N5O/c1-2-9-21(8-1)12-13-22-14-15-24-17-5-11-23(10-4-16(17)22)18-19-6-3-7-20-18/h3,6-7,16-17H,1-2,4-5,8-15H2
InChIKeyHKKBYASEEGBVHM-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.24
Rot. Bonds4

About 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

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 (PubChem CID 134078245) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-pyrimidin-2-yl-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
PubChem CID134078245
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name7-pyrimidin-2-yl-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
SMILESc1cnc(N2CCC3OCCN(CCN4CCCC4)C3CC2)nc1
InChIInChI=1S/C18H29N5O/c1-2-9-21(8-1)12-13-22-14-15-24-17-5-11-23(10-4-16(17)22)18-19-6-3-7-20-18/h3,6-7,16-17H,1-2,4-5,8-15H2
InChIKeyHKKBYASEEGBVHM-UHFFFAOYSA-N
XLogP1.24
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc(N2CCC3OCCN(CCN4CCCC4)C3CC2)nc1.
What is the InChIKey of 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?
The InChIKey is HKKBYASEEGBVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-2-9-21(8-1)12-13-22-14-15-24-17-5-11-23(10-4-16(17)22)18-19-6-3-7-20-18/h3,6-7,16-17H,1-2,4-5,8-15H2.
What are the key properties of 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?
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 has a molecular weight of 331.46 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134078245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).