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

C11H13F2N5O — CID 178105259

IUPAC10-(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
SMILESCc1nc2c3c(nn(C)c3n1)OCC(C(F)F)N2C
InChIInChI=1S/C11H13F2N5O/c1-5-14-9-7-10(15-5)18(3)16-11(7)19-4-6(8(12)13)17(9)2/h6,8H,4H2,1-3H3
InChIKeyIBYNHVGIBYKCCD-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.13
Rot. Bonds1

About 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

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 (PubChem CID 178105259) has the molecular formula C11H13F2N5O and a molecular weight of 269.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID178105259
Molecular FormulaC11H13F2N5O
Molecular Weight269.25 g/mol
Exact Mass269.11
IUPAC Name10-(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
SMILESCc1nc2c3c(nn(C)c3n1)OCC(C(F)F)N2C
InChIInChI=1S/C11H13F2N5O/c1-5-14-9-7-10(15-5)18(3)16-11(7)19-4-6(8(12)13)17(9)2/h6,8H,4H2,1-3H3
InChIKeyIBYNHVGIBYKCCD-UHFFFAOYSA-N
XLogP1.13
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-(2,2-Difluoroethyl)-4-ethoxy-6-propan-2-ylpyrazolo[5,4-d]pyrimidine
CID 168207896
1-(2,2-Difluoroethyl)-4-ethoxy-6-ethylpyrazolo[5,4-d]pyrimidine
CID 169698550
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
1-Cyclopropyl-3-ethoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 137500773
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
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
CID 178104928
CID 178104928
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c3c(nn(C)c3n1)OCC(C(F)F)N2C.
What is the InChIKey of 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?
The InChIKey is IBYNHVGIBYKCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5O/c1-5-14-9-7-10(15-5)18(3)16-11(7)19-4-6(8(12)13)17(9)2/h6,8H,4H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 269.25 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178105259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).