11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene

C22H22FN3 — CID 58375459

IUPAC11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccc(F)cc1)C2C1=NC=CC1
InChIInChI=1S/C22H22FN3/c1-13-17-5-2-4-15-12-18(14-7-9-16(23)10-8-14)21(19-6-3-11-24-19)22(20(15)17)26-25-13/h3,7-11,15,18,21,25H,1-2,4-6,12H2
InChIKeyGAJGDURRTBKIOR-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.86
Rot. Bonds2

About 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene

11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (PubChem CID 58375459) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.

Molecular Properties

Compound Name11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
PubChem CID58375459
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
SMILESC=C1NN=C2C3=C1CCCC3CC(c1ccc(F)cc1)C2C1=NC=CC1
InChIInChI=1S/C22H22FN3/c1-13-17-5-2-4-15-12-18(14-7-9-16(23)10-8-14)21(19-6-3-11-24-19)22(20(15)17)26-25-13/h3,7-11,15,18,21,25H,1-2,4-6,12H2
InChIKeyGAJGDURRTBKIOR-UHFFFAOYSA-N
XLogP4.86
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11,12-Bis(4-fluorophenyl)-4-methylidene-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
CID 58375489
4-(1-Cyclohexylethyl)-3-(3-ethyl-4,5-difluorophenyl)-1,5-dihydrocyclohepta[c]pyrazole
CID 91468261
6-(Cyclohexen-1-yl)-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 173595327
4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
CID 58375469
4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene
CID 58375471
4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
CID 58377428
4-methylidene-11-phenyl-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
CID 58377469

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The IUPAC name of 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene (CID 58375459) is 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene.
What is the SMILES notation for 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The canonical SMILES for 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is C=C1NN=C2C3=C1CCCC3CC(c1ccc(F)cc1)C2C1=NC=CC1.
What is the InChIKey of 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
The InChIKey is GAJGDURRTBKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c1-13-17-5-2-4-15-12-18(14-7-9-16(23)10-8-14)21(19-6-3-11-24-19)22(20(15)17)26-25-13/h3,7-11,15,18,21,25H,1-2,4-6,12H2.
What are the key properties of 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene?
11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene has a molecular weight of 347.44 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-4-methylidene-12-(3H-pyrrol-2-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5(13)-diene is sourced from PubChem (CID 58375459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).