12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C15H16F2N4O — CID 24803051

IUPAC12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCc1nc(C)c2c(C)nc3ccc(OC(F)F)nc3n12
InChIInChI=1S/C15H16F2N4O/c1-4-5-11-19-9(3)13-8(2)18-10-6-7-12(22-15(16)17)20-14(10)21(11)13/h6-7,15H,4-5H2,1-3H3
InChIKeyNEIMIIAEFGYPPD-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.45
Rot. Bonds4

About 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 24803051) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID24803051
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCc1nc(C)c2c(C)nc3ccc(OC(F)F)nc3n12
InChIInChI=1S/C15H16F2N4O/c1-4-5-11-19-9(3)13-8(2)18-10-6-7-12(22-15(16)17)20-14(10)21(11)13/h6-7,15H,4-5H2,1-3H3
InChIKeyNEIMIIAEFGYPPD-UHFFFAOYSA-N
XLogP3.45
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Related Compounds

N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 23624262
TC-E 5005
CID 24802717
12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
2-Methoxy-6,7-Dimethyl-9-(4-Methylpyridin-3-Yl)imidazo[1,5-A]pyrido[3,2-E]pyrazine
CID 42629702
3-(6-Methoxypyridin-2-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 9835756
3,4-Dimethyl-8-methoxy-1-pentyl-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802721
1-Cyclohexyl-3,4-dimethyl-8-methoxy-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802722
methyl N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)carbamate
CID 24803223
ethyl N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)carbamate
CID 24803224
8-Methoxy-3-methyl-1-propyl-4-ureido-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24803383
N-(12-methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)ethanesulfonamide
CID 24803386
N-(3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)methanesulfonamide
CID 24803387

Frequently Asked Questions

What is the IUPAC name of 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 24803051) is 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCCc1nc(C)c2c(C)nc3ccc(OC(F)F)nc3n12.
What is the InChIKey of 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is NEIMIIAEFGYPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O/c1-4-5-11-19-9(3)13-8(2)18-10-6-7-12(22-15(16)17)20-14(10)21(11)13/h6-7,15H,4-5H2,1-3H3.
What are the key properties of 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 306.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(difluoromethoxy)-5,7-dimethyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 24803051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).