9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane

C11H15FN6O2 — CID 178104946

IUPAC9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
SMILESC1CCOC1.Nc1nc2c3c(n[nH]c3n1)OCCN2F
InChIInChI=1S/C7H7FN6O.C4H8O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14;1-2-4-5-3-1/h1-2H2,(H3,9,10,11,12,13);1-4H2
InChIKeyIZAXESDEYHYUQS-UHFFFAOYSA-N
MW282.28 g/mol
LogP0.82
Rot. Bonds

About 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane

9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane (PubChem CID 178104946) has the molecular formula C11H15FN6O2 and a molecular weight of 282.28 g/mol. Its IUPAC name is 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane.

Molecular Properties

Compound Name9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
PubChem CID178104946
Molecular FormulaC11H15FN6O2
Molecular Weight282.28 g/mol
Exact Mass282.12
IUPAC Name9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
SMILESC1CCOC1.Nc1nc2c3c(n[nH]c3n1)OCCN2F
InChIInChI=1S/C7H7FN6O.C4H8O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14;1-2-4-5-3-1/h1-2H2,(H3,9,10,11,12,13);1-4H2
InChIKeyIZAXESDEYHYUQS-UHFFFAOYSA-N
XLogP0.82
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane 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

10-(Difluoromethyl)-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178104782
10-(Difluoromethyl)-6,9-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178104824
9-Fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178104947
4,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene;ethane
CID 178044441
(10R)-6,10-dimethyl-9-[(3R,5S)-5-methyloxolan-3-yl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178104795
10-(Difluoromethyl)-6,9-dimethyl-12-oxa-2,5,7,9-tetraza-3-azanidatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;rhenium
CID 178104823
3-Methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium
CID 178104897
3-methoxy-4-(1,4-oxazepan-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 178104898
Ethane;9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
CID 178104908
10-Oxa-2,12,13,15,17-pentazatetracyclo[9.6.1.02,8.014,18]octadeca-1(17),11,14(18),15-tetraen-16-amine
CID 178104978
CID 178105027
CID 178105027
5,10-Dioxa-2,12,13,15,17-pentazatetracyclo[9.6.1.02,8.014,18]octadeca-1(17),11,14(18),15-tetraen-16-amine
CID 178105052

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane?
The IUPAC name of 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane (CID 178104946) is 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane.
What is the SMILES notation for 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane?
The canonical SMILES for 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane is C1CCOC1.Nc1nc2c3c(n[nH]c3n1)OCCN2F.
What is the InChIKey of 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane?
The InChIKey is IZAXESDEYHYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN6O.C4H8O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14;1-2-4-5-3-1/h1-2H2,(H3,9,10,11,12,13);1-4H2.
What are the key properties of 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane?
9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane has a molecular weight of 282.28 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane is sourced from PubChem (CID 178104946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).