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

C7H7FN6O — CID 178104947

IUPAC9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
SMILESNc1nc2c3c(n[nH]c3n1)OCCN2F
InChIInChI=1S/C7H7FN6O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14/h1-2H2,(H3,9,10,11,12,13)
InChIKeyRCKPMQQJPZRUIQ-UHFFFAOYSA-N
MW210.17 g/mol
LogP0.02
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

9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine (PubChem CID 178104947) has the molecular formula C7H7FN6O and a molecular weight of 210.17 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.

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
PubChem CID178104947
Molecular FormulaC7H7FN6O
Molecular Weight210.17 g/mol
Exact Mass210.07
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
SMILESNc1nc2c3c(n[nH]c3n1)OCCN2F
InChIInChI=1S/C7H7FN6O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14/h1-2H2,(H3,9,10,11,12,13)
InChIKeyRCKPMQQJPZRUIQ-UHFFFAOYSA-N
XLogP0.02
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 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
10-(Difluoromethyl)-3,6,9-trimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105259
3-ethoxy-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 67034454
(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
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
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

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?
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 (CID 178104947) 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.
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?
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 is 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?
The InChIKey is RCKPMQQJPZRUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN6O/c8-14-1-2-15-6-3-4(12-13-6)10-7(9)11-5(3)14/h1-2H2,(H3,9,10,11,12,13).
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?
9-fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine has a molecular weight of 210.17 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 178104947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).