11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H13BrFN5O — CID 25252147

IUPAC11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN5O/c1-12-18(13-2-6-15(23)7-3-13)20-25-24-19-17(28(20)26-12)10-11-27(21(19)29)16-8-4-14(22)5-9-16/h2-11H,1H3
InChIKeyUIHGUSPOVVOSQN-UHFFFAOYSA-N
MW450.27 g/mol
LogP4.31
Rot. Bonds2

About 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252147) has the molecular formula C21H13BrFN5O and a molecular weight of 450.27 g/mol. Its IUPAC name is 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252147
Molecular FormulaC21H13BrFN5O
Molecular Weight450.27 g/mol
Exact Mass449.03
IUPAC Name11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN5O/c1-12-18(13-2-6-15(23)7-3-13)20-25-24-19-17(28(20)26-12)10-11-27(21(19)29)16-8-4-14(22)5-9-16/h2-11H,1H3
InChIKeyUIHGUSPOVVOSQN-UHFFFAOYSA-N
XLogP4.31
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252147) is 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(nnc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccc(F)cc1.
What is the InChIKey of 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UIHGUSPOVVOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN5O/c1-12-18(13-2-6-15(23)7-3-13)20-25-24-19-17(28(20)26-12)10-11-27(21(19)29)16-8-4-14(22)5-9-16/h2-11H,1H3.
What are the key properties of 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 450.27 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).