N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine

C16H16FN7O — CID 141346083

IUPACN-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)C1Nc2ccc(F)c3c2N1CCO3
InChIInChI=1S/C16H16FN7O/c1-8(22-15-11-14(19-6-18-11)20-7-21-15)16-23-10-3-2-9(17)13-12(10)24(16)4-5-25-13/h2-3,6-8,16,23H,4-5H2,1H3,(H2,18,19,20,21,22)
InChIKeyLEMSERUXTZDLPK-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.94
Rot. Bonds3

About N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine

N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine (PubChem CID 141346083) has the molecular formula C16H16FN7O and a molecular weight of 341.35 g/mol. Its IUPAC name is N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine
PubChem CID141346083
Molecular FormulaC16H16FN7O
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC NameN-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)C1Nc2ccc(F)c3c2N1CCO3
InChIInChI=1S/C16H16FN7O/c1-8(22-15-11-14(19-6-18-11)20-7-21-15)16-23-10-3-2-9(17)13-12(10)24(16)4-5-25-13/h2-3,6-8,16,23H,4-5H2,1H3,(H2,18,19,20,21,22)
InChIKeyLEMSERUXTZDLPK-UHFFFAOYSA-N
XLogP1.94
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine (CID 141346083) is N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)C1Nc2ccc(F)c3c2N1CCO3.
What is the InChIKey of N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine?
The InChIKey is LEMSERUXTZDLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN7O/c1-8(22-15-11-14(19-6-18-11)20-7-21-15)16-23-10-3-2-9(17)13-12(10)24(16)4-5-25-13/h2-3,6-8,16,23H,4-5H2,1H3,(H2,18,19,20,21,22).
What are the key properties of N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine?
N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine has a molecular weight of 341.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 141346083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).