3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile

C25H24BrN5O — CID 154694466

IUPAC3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCCCN23)c1
InChIInChI=1S/C25H24BrN5O/c26-21-7-5-18(6-8-21)16-31-24(32)22-17-29(15-20-4-1-3-19(13-20)14-27)12-9-23(22)30-11-2-10-28-25(30)31/h1,3-8,13H,2,9-12,15-17H2
InChIKeyGPNSNJJZKNJAPH-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.88
Rot. Bonds4

About 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile

3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile (PubChem CID 154694466) has the molecular formula C25H24BrN5O and a molecular weight of 490.41 g/mol. Its IUPAC name is 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
PubChem CID154694466
Molecular FormulaC25H24BrN5O
Molecular Weight490.41 g/mol
Exact Mass489.12
IUPAC Name3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCCCN23)c1
InChIInChI=1S/C25H24BrN5O/c26-21-7-5-18(6-8-21)16-31-24(32)22-17-29(15-20-4-1-3-19(13-20)14-27)12-9-23(22)30-11-2-10-28-25(30)31/h1,3-8,13H,2,9-12,15-17H2
InChIKeyGPNSNJJZKNJAPH-UHFFFAOYSA-N
XLogP3.88
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile (CID 154694466) is 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Br)cc2)C2=NCCCN23)c1.
What is the InChIKey of 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
The InChIKey is GPNSNJJZKNJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN5O/c26-21-7-5-18(6-8-21)16-31-24(32)22-17-29(15-20-4-1-3-19(13-20)14-27)12-9-23(22)30-11-2-10-28-25(30)31/h1,3-8,13H,2,9-12,15-17H2.
What are the key properties of 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile?
3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile has a molecular weight of 490.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(4-bromophenyl)methyl]-8-oxo-1,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),10-dien-5-yl]methyl]benzonitrile is sourced from PubChem (CID 154694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).