(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C13H17FN4O2 — CID 155910903

IUPAC(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1ncnc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1F
InChIInChI=1S/C13H17FN4O2/c1-2-10-11(14)12(16-7-15-10)18-3-8-5-20-6-9(4-18)17-13(8)19/h7-9H,2-6H2,1H3,(H,17,19)/t8-,9+/m1/s1
InChIKeyVMZDORHJNMJFPA-BDAKNGLRSA-N
MW280.30 g/mol
LogP0.13
Rot. Bonds2

About (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155910903) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155910903
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1ncnc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1F
InChIInChI=1S/C13H17FN4O2/c1-2-10-11(14)12(16-7-15-10)18-3-8-5-20-6-9(4-18)17-13(8)19/h7-9H,2-6H2,1H3,(H,17,19)/t8-,9+/m1/s1
InChIKeyVMZDORHJNMJFPA-BDAKNGLRSA-N
XLogP0.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-ethyl-5-fluoropyrimidin-4-yl)-N-(oxetan-3-yl)azetidin-3-amine
CID 136571599
1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
(3aS,5S,7aR)-2-(6-ethyl-5-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 139014297
[1-(6-ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434880
(1S,5R)-7-(5-methylsulfonyl-2-pyridinyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914093
(1S,5R)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135104810
4-(4-cyclohexylpiperazin-1-yl)-6-ethyl-5-fluoropyrimidine
CID 133420970
1-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidin-2-one
CID 133420422
1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106845
(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916994
4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 163343474
(1S,5R)-7-[(2,6-difluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091806

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155910903) is (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCc1ncnc(N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1F.
What is the InChIKey of (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is VMZDORHJNMJFPA-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-2-10-11(14)12(16-7-15-10)18-3-8-5-20-6-9(4-18)17-13(8)19/h7-9H,2-6H2,1H3,(H,17,19)/t8-,9+/m1/s1.
What are the key properties of (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 280.30 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(6-ethyl-5-fluoropyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155910903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).