5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

C18H21FN4 — CID 123524999

IUPAC5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCC1=CC2C(C=Cc3nnc(C)n32)N1CC1C=C(F)C=CC1C
InChIInChI=1S/C18H21FN4/c1-11-4-5-15(19)9-14(11)10-22-12(2)8-17-16(22)6-7-18-21-20-13(3)23(17)18/h4-9,11,14,16-17H,10H2,1-3H3
InChIKeyRDDUXIJZQJQVTA-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.42
Rot. Bonds2

About 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (PubChem CID 123524999) has the molecular formula C18H21FN4 and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.

Molecular Properties

Compound Name5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
PubChem CID123524999
Molecular FormulaC18H21FN4
Molecular Weight312.39 g/mol
Exact Mass312.18
IUPAC Name5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
SMILESCC1=CC2C(C=Cc3nnc(C)n32)N1CC1C=C(F)C=CC1C
InChIInChI=1S/C18H21FN4/c1-11-4-5-15(19)9-14(11)10-22-12(2)8-17-16(22)6-7-18-21-20-13(3)23(17)18/h4-9,11,14,16-17H,10H2,1-3H3
InChIKeyRDDUXIJZQJQVTA-UHFFFAOYSA-N
XLogP3.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene with MolForge

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[3-(difluoromethyl)-5-ethenyl-1,2,4-triazol-4-yl]ethenyl]-N-methylcyclohexa-1,5-dien-1-amine
CID 144130368
N-[[5-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-5-yl)methyl]cyclohex-2-en-1-yl]methyl]-N-methylpropan-1-amine
CID 123556141
1-methyl-4-[1-[5-methyl-2-[(Z)-1-(5-methylcyclohexa-1,3-dien-1-yl)prop-1-enyl]-1,2,4-triazol-3-yl]ethenyl]piperazine
CID 144250631

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The IUPAC name of 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (CID 123524999) is 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.
What is the SMILES notation for 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The canonical SMILES for 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is CC1=CC2C(C=Cc3nnc(C)n32)N1CC1C=C(F)C=CC1C.
What is the InChIKey of 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
The InChIKey is RDDUXIJZQJQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4/c1-11-4-5-15(19)9-14(11)10-22-12(2)8-17-16(22)6-7-18-21-20-13(3)23(17)18/h4-9,11,14,16-17H,10H2,1-3H3.
What are the key properties of 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?
5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene has a molecular weight of 312.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 123524999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).