4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene

C14H21F3N4O — CID 167173886

IUPAC4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene
SMILESCC(C)N1CCN2c3nn(C)c(C(F)(F)F)c3OCCC2C1
InChIInChI=1S/C14H21F3N4O/c1-9(2)20-5-6-21-10(8-20)4-7-22-11-12(14(15,16)17)19(3)18-13(11)21/h9-10H,4-8H2,1-3H3
InChIKeyCJNZYZWMXDWNHB-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.12
Rot. Bonds1

About 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene

4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene (PubChem CID 167173886) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene.

Molecular Properties

Compound Name4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene
PubChem CID167173886
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene
SMILESCC(C)N1CCN2c3nn(C)c(C(F)(F)F)c3OCCC2C1
InChIInChI=1S/C14H21F3N4O/c1-9(2)20-5-6-21-10(8-20)4-7-22-11-12(14(15,16)17)19(3)18-13(11)21/h9-10H,4-8H2,1-3H3
InChIKeyCJNZYZWMXDWNHB-UHFFFAOYSA-N
XLogP2.12
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(11S)-5-chloro-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172736
(10S)-12-propan-2-yl-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173589
(11S)-5-methoxy-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167172640
5-(3,3-difluoroazetidin-1-yl)-13-propan-2-yl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173621
12-propan-2-yl-3,7-dioxa-1,12-diazatricyclo[8.4.0.02,6]tetradeca-2(6),4-diene
CID 167173610
9-methyl-13-propan-2-yl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173762
(10S)-8-methyl-12-propan-2-yl-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 171587525
(11S)-13-propan-2-yl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587455
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
2-methyl-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 146394625
8,8-difluoro-12-propan-2-yl-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 167172880
(8aS)-7-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131632865

Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene?
The IUPAC name of 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene (CID 167173886) is 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene.
What is the SMILES notation for 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene?
The canonical SMILES for 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene is CC(C)N1CCN2c3nn(C)c(C(F)(F)F)c3OCCC2C1.
What is the InChIKey of 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene?
The InChIKey is CJNZYZWMXDWNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-9(2)20-5-6-21-10(8-20)4-7-22-11-12(14(15,16)17)19(3)18-13(11)21/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene?
4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene has a molecular weight of 318.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-propan-2-yl-5-(trifluoromethyl)-7-oxa-1,3,4,12-tetrazatricyclo[8.4.0.02,6]tetradeca-2,5-diene is sourced from PubChem (CID 167173886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).