4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C18H21FN4O — CID 56885009

IUPAC4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CC(Oc4ccccc4F)C3)n1)CCNCC2
InChIInChI=1S/C18H21FN4O/c1-12-21-16-7-9-20-8-6-14(16)18(22-12)23-10-13(11-23)24-17-5-3-2-4-15(17)19/h2-5,13,20H,6-11H2,1H3
InChIKeyRHTPMQPQPPPQJL-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.88
Rot. Bonds3

About 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56885009) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56885009
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CC(Oc4ccccc4F)C3)n1)CCNCC2
InChIInChI=1S/C18H21FN4O/c1-12-21-16-7-9-20-8-6-14(16)18(22-12)23-10-13(11-23)24-17-5-3-2-4-15(17)19/h2-5,13,20H,6-11H2,1H3
InChIKeyRHTPMQPQPPPQJL-UHFFFAOYSA-N
XLogP1.88
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56885009) is 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1nc2c(c(N3CC(Oc4ccccc4F)C3)n1)CCNCC2.
What is the InChIKey of 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is RHTPMQPQPPPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-21-16-7-9-20-8-6-14(16)18(22-12)23-10-13(11-23)24-17-5-3-2-4-15(17)19/h2-5,13,20H,6-11H2,1H3.
What are the key properties of 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 328.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56885009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).