5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one

C24H25BrN4O — CID 167213556

IUPAC5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCCN2Cc1ccc(Br)cc1
InChIInChI=1S/C24H25BrN4O/c25-20-9-7-19(8-10-20)16-28-12-4-13-29-22-11-14-27(15-18-5-2-1-3-6-18)17-21(22)23(30)26-24(28)29/h1-3,5-10H,4,11-17H2
InChIKeyXEFGDJCBYDPFQW-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.97
Rot. Bonds4

About 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one

5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one (PubChem CID 167213556) has the molecular formula C24H25BrN4O and a molecular weight of 465.40 g/mol. Its IUPAC name is 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one.

Molecular Properties

Compound Name5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
PubChem CID167213556
Molecular FormulaC24H25BrN4O
Molecular Weight465.40 g/mol
Exact Mass464.12
IUPAC Name5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
SMILESO=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCCN2Cc1ccc(Br)cc1
InChIInChI=1S/C24H25BrN4O/c25-20-9-7-19(8-10-20)16-28-12-4-13-29-22-11-14-27(15-18-5-2-1-3-6-18)17-21(22)23(30)26-24(28)29/h1-3,5-10H,4,11-17H2
InChIKeyXEFGDJCBYDPFQW-UHFFFAOYSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-bromo-3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161732
11-Benzyl-5-[(3-bromophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161739
6-benzyl-3-[(4-bromophenyl)methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155525032
3-benzyl-6-[(4-bromophenyl)methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 155553881
5-Benzyl-11-[(2-methylphenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one
CID 166161713
3-[[(7R)-2-[(4-bromophenyl)methylamino]-7-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 176419488
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;hydrate;dihydrochloride
CID 168276041
6-Benzyl-2-[(2-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383004
6-Benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383005
6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The IUPAC name of 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one (CID 167213556) is 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one.
What is the SMILES notation for 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The canonical SMILES for 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one is O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCCN2Cc1ccc(Br)cc1.
What is the InChIKey of 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
The InChIKey is XEFGDJCBYDPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O/c25-20-9-7-19(8-10-20)16-28-12-4-13-29-22-11-14-27(15-18-5-2-1-3-6-18)17-21(22)23(30)26-24(28)29/h1-3,5-10H,4,11-17H2.
What are the key properties of 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one?
5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one has a molecular weight of 465.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-[(4-bromophenyl)methyl]-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),9-dien-8-one is sourced from PubChem (CID 167213556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).