9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide

C17H25FN6O3 — CID 142689796

IUPAC9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide
SMILESCCN(CC)C(=O)n1c2c(c(=O)[nH]c1=O)N(F)CN2C1CC2CCC(C1)N2
InChIInChI=1S/C17H25FN6O3/c1-3-21(4-2)17(27)24-15-13(14(25)20-16(24)26)23(18)9-22(15)12-7-10-5-6-11(8-12)19-10/h10-12,19H,3-9H2,1-2H3,(H,20,25,26)
InChIKeyDAUOFIBWQSQVJS-UHFFFAOYSA-N
MW380.42 g/mol
LogP0.60
Rot. Bonds3

About 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide

9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide (PubChem CID 142689796) has the molecular formula C17H25FN6O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide.

Molecular Properties

Compound Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide
PubChem CID142689796
Molecular FormulaC17H25FN6O3
Molecular Weight380.42 g/mol
Exact Mass380.20
IUPAC Name9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide
SMILESCCN(CC)C(=O)n1c2c(c(=O)[nH]c1=O)N(F)CN2C1CC2CCC(C1)N2
InChIInChI=1S/C17H25FN6O3/c1-3-21(4-2)17(27)24-15-13(14(25)20-16(24)26)23(18)9-22(15)12-7-10-5-6-11(8-12)19-10/h10-12,19H,3-9H2,1-2H3,(H,20,25,26)
InChIKeyDAUOFIBWQSQVJS-UHFFFAOYSA-N
XLogP0.60
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide?
The IUPAC name of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide (CID 142689796) is 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide.
What is the SMILES notation for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide?
The canonical SMILES for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide is CCN(CC)C(=O)n1c2c(c(=O)[nH]c1=O)N(F)CN2C1CC2CCC(C1)N2.
What is the InChIKey of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide?
The InChIKey is DAUOFIBWQSQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O3/c1-3-21(4-2)17(27)24-15-13(14(25)20-16(24)26)23(18)9-22(15)12-7-10-5-6-11(8-12)19-10/h10-12,19H,3-9H2,1-2H3,(H,20,25,26).
What are the key properties of 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide?
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide is sourced from PubChem (CID 142689796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).