7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C23H21BrF2N4O — CID 169005973

IUPAC7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1Cc1ccc(Br)cc1
InChIInChI=1S/C23H21BrF2N4O/c24-17-3-1-15(2-4-17)13-30-22(31)20-14-28(12-16-9-18(25)11-19(26)10-16)7-5-21(20)29-8-6-27-23(29)30/h1-4,9-11H,5-8,12-14H2
InChIKeyVUDKRLXDITUUEK-UHFFFAOYSA-N
MW487.35 g/mol
LogP3.90
Rot. Bonds4

About 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169005973) has the molecular formula C23H21BrF2N4O and a molecular weight of 487.35 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID169005973
Molecular FormulaC23H21BrF2N4O
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1Cc1ccc(Br)cc1
InChIInChI=1S/C23H21BrF2N4O/c24-17-3-1-15(2-4-17)13-30-22(31)20-14-28(12-16-9-18(25)11-19(26)10-16)7-5-21(20)29-8-6-27-23(29)30/h1-4,9-11H,5-8,12-14H2
InChIKeyVUDKRLXDITUUEK-UHFFFAOYSA-N
XLogP3.90
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one with MolForge

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Related Compounds

Dordaviprone
CID 73777259
Onc-206
CID 135297777
11-Benzyl-5-[(3-bromo-4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161683
Onc212
CID 124085867
7-Benzyl-10-(2-methylbenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(10H)-one
CID 336423
11-Benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161665
11-Benzyl-5-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161671
11-Benzyl-5-[(4-bromophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161672
11-Benzyl-5-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161682
11-Benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161702
11-Benzyl-5-[(3,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161724
11-Benzyl-5-[(4-bromo-3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161732

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169005973) is 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3cc(F)cc(F)c3)C2)N2CCN=C2N1Cc1ccc(Br)cc1.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is VUDKRLXDITUUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrF2N4O/c24-17-3-1-15(2-4-17)13-30-22(31)20-14-28(12-16-9-18(25)11-19(26)10-16)7-5-21(20)29-8-6-27-23(29)30/h1-4,9-11H,5-8,12-14H2.
What are the key properties of 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 487.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-11-[(3,5-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169005973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).