4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene

C18H19F2N3O — CID 139312578

IUPAC4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene
SMILESC=C1N=C(OCc2ccc(F)c(F)c2)C=C2N1CC1CCCCN21
InChIInChI=1S/C18H19F2N3O/c1-12-21-17(24-11-13-5-6-15(19)16(20)8-13)9-18-22-7-3-2-4-14(22)10-23(12)18/h5-6,8-9,14H,1-4,7,10-11H2
InChIKeyGCCHSHHLLXLVOM-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.38
Rot. Bonds2

About 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene

4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene (PubChem CID 139312578) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene
PubChem CID139312578
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene
SMILESC=C1N=C(OCc2ccc(F)c(F)c2)C=C2N1CC1CCCCN21
InChIInChI=1S/C18H19F2N3O/c1-12-21-17(24-11-13-5-6-15(19)16(20)8-13)9-18-22-7-3-2-4-14(22)10-23(12)18/h5-6,8-9,14H,1-4,7,10-11H2
InChIKeyGCCHSHHLLXLVOM-UHFFFAOYSA-N
XLogP3.38
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(4-chloro-3-fluorophenyl)methoxy]-1,2,2-trimethyl-5-methylidene-3H-imidazo[1,2-c]pyrimidine
CID 130314630
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
8-[(3,4-difluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]-2,3,4,6-tetrahydropyrimido[1,2-c]pyrimidine
CID 141409299
4-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]pyrimidin-2-amine
CID 127244815
(3R)-1-[6-[(3,4-difluorophenyl)methoxy]pyridazin-3-yl]pyrrolidin-3-ol
CID 171062169
4-(cyclobutyloxymethyl)-1,2-difluorobenzene
CID 155941931
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
[4-[6-amino-5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 58885783
1-cyclohexyl-N-[(3,4-difluorophenyl)methyl]imidazol-2-amine
CID 106565229
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene?
The IUPAC name of 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene (CID 139312578) is 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene?
The canonical SMILES for 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene is C=C1N=C(OCc2ccc(F)c(F)c2)C=C2N1CC1CCCCN21.
What is the InChIKey of 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene?
The InChIKey is GCCHSHHLLXLVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O/c1-12-21-17(24-11-13-5-6-15(19)16(20)8-13)9-18-22-7-3-2-4-14(22)10-23(12)18/h5-6,8-9,14H,1-4,7,10-11H2.
What are the key properties of 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene?
4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene has a molecular weight of 331.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methoxy]-6-methylidene-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene is sourced from PubChem (CID 139312578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).