11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C21H16F2N4O — CID 159716815

IUPAC11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCn1ccnc1C1C2=NCC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O/c1-27-7-6-24-21(27)18-19(11-2-4-12(22)5-3-11)26-15-9-13(23)8-14-16(28)10-25-20(18)17(14)15/h2-9,18-19,26H,10H2,1H3
InChIKeyQCVFZJVCAFIQSW-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.63
Rot. Bonds2

About 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 159716815) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID159716815
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCn1ccnc1C1C2=NCC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1
InChIInChI=1S/C21H16F2N4O/c1-27-7-6-24-21(27)18-19(11-2-4-12(22)5-3-11)26-15-9-13(23)8-14-16(28)10-25-20(18)17(14)15/h2-9,18-19,26H,10H2,1H3
InChIKeyQCVFZJVCAFIQSW-UHFFFAOYSA-N
XLogP3.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 159716815) is 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is Cn1ccnc1C1C2=NCC(=O)c3cc(F)cc(c32)NC1c1ccc(F)cc1.
What is the InChIKey of 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is QCVFZJVCAFIQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c1-27-7-6-24-21(27)18-19(11-2-4-12(22)5-3-11)26-15-9-13(23)8-14-16(28)10-25-20(18)17(14)15/h2-9,18-19,26H,10H2,1H3.
What are the key properties of 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 378.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-(4-fluorophenyl)-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 159716815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).