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

C9H10F2N6O — CID 178104782

IUPAC10-(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
SMILESCN1c2nc(N)nc3[nH]nc(c23)OCC1C(F)F
InChIInChI=1S/C9H10F2N6O/c1-17-3(5(10)11)2-18-8-4-6(15-16-8)13-9(12)14-7(4)17/h3,5H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyATLKHKLTTUWWGE-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.40
Rot. Bonds1

About 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

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 (PubChem CID 178104782) has the molecular formula C9H10F2N6O and a molecular weight of 256.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID178104782
Molecular FormulaC9H10F2N6O
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name10-(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
SMILESCN1c2nc(N)nc3[nH]nc(c23)OCC1C(F)F
InChIInChI=1S/C9H10F2N6O/c1-17-3(5(10)11)2-18-8-4-6(15-16-8)13-9(12)14-7(4)17/h3,5H,2H2,1H3,(H3,12,13,14,15,16)
InChIKeyATLKHKLTTUWWGE-UHFFFAOYSA-N
XLogP0.40
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2nc(N)nc3[nH]nc(c23)OCC1C(F)F.
What is the InChIKey of 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?
The InChIKey is ATLKHKLTTUWWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N6O/c1-17-3(5(10)11)2-18-8-4-6(15-16-8)13-9(12)14-7(4)17/h3,5H,2H2,1H3,(H3,12,13,14,15,16).
What are the key properties of 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?
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 has a molecular weight of 256.22 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178104782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).