5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C37H44FN3O — CID 144960026

IUPAC5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESC=C(C)/C=C(\C)c1cc(-c2cc3c(-c4cc(F)c(C)c(C)c4C)c(C(C)OC(C)(C)C)c(C)c4c3n2CCN4)ccn1
InChIInChI=1S/C37H44FN3O/c1-20(2)16-21(3)31-17-27(12-13-39-31)32-19-29-34(28-18-30(38)24(6)22(4)23(28)5)33(26(8)42-37(9,10)11)25(7)35-36(29)41(32)15-14-40-35/h12-13,16-19,26,40H,1,14-15H2,2-11H3/b21-16+
InChIKeyVAQIPGHHDCSQGJ-LTGZKZEYSA-N
MW565.78 g/mol
LogP10.02
Rot. Bonds6

About 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 144960026) has the molecular formula C37H44FN3O and a molecular weight of 565.78 g/mol. Its IUPAC name is 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID144960026
Molecular FormulaC37H44FN3O
Molecular Weight565.78 g/mol
Exact Mass565.35
IUPAC Name5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESC=C(C)/C=C(\C)c1cc(-c2cc3c(-c4cc(F)c(C)c(C)c4C)c(C(C)OC(C)(C)C)c(C)c4c3n2CCN4)ccn1
InChIInChI=1S/C37H44FN3O/c1-20(2)16-21(3)31-17-27(12-13-39-31)32-19-29-34(28-18-30(38)24(6)22(4)23(28)5)33(26(8)42-37(9,10)11)25(7)35-36(29)41(32)15-14-40-35/h12-13,16-19,26,40H,1,14-15H2,2-11H3/b21-16+
InChIKeyVAQIPGHHDCSQGJ-LTGZKZEYSA-N
XLogP10.02
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 144960026) is 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is C=C(C)/C=C(\C)c1cc(-c2cc3c(-c4cc(F)c(C)c(C)c4C)c(C(C)OC(C)(C)C)c(C)c4c3n2CCN4)ccn1.
What is the InChIKey of 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is VAQIPGHHDCSQGJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C37H44FN3O/c1-20(2)16-21(3)31-17-27(12-13-39-31)32-19-29-34(28-18-30(38)24(6)22(4)23(28)5)33(26(8)42-37(9,10)11)25(7)35-36(29)41(32)15-14-40-35/h12-13,16-19,26,40H,1,14-15H2,2-11H3/b21-16+.
What are the key properties of 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 565.78 g/mol, XLogP of 10.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2,3,4-trimethylphenyl)-7-methyl-2-[2-[(2E)-4-methylpenta-2,4-dien-2-yl]-4-pyridinyl]-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 144960026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).