2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one

C23H15BrN4O — CID 137081769

IUPAC2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
SMILESO=c1[nH]c2ccccc2c2c1C(c1cccc(Br)c1)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C23H15BrN4O/c24-14-5-3-4-12(10-14)18-19-17(9-8-13-11-25-28-21(13)19)26-22-15-6-1-2-7-16(15)27-23(29)20(18)22/h1-11,18,26H,(H,25,28)(H,27,29)
InChIKeyFWLYEUFBAKFGPG-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.40
Rot. Bonds1

About 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one

2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one (PubChem CID 137081769) has the molecular formula C23H15BrN4O and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
PubChem CID137081769
Molecular FormulaC23H15BrN4O
Molecular Weight443.30 g/mol
Exact Mass442.04
IUPAC Name2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
SMILESO=c1[nH]c2ccccc2c2c1C(c1cccc(Br)c1)c1c(ccc3cn[nH]c13)N2
InChIInChI=1S/C23H15BrN4O/c24-14-5-3-4-12(10-14)18-19-17(9-8-13-11-25-28-21(13)19)26-22-15-6-1-2-7-16(15)27-23(29)20(18)22/h1-11,18,26H,(H,25,28)(H,27,29)
InChIKeyFWLYEUFBAKFGPG-UHFFFAOYSA-N
XLogP5.40
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?
The IUPAC name of 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one (CID 137081769) is 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one.
What is the SMILES notation for 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?
The canonical SMILES for 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one is O=c1[nH]c2ccccc2c2c1C(c1cccc(Br)c1)c1c(ccc3cn[nH]c13)N2.
What is the InChIKey of 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?
The InChIKey is FWLYEUFBAKFGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O/c24-14-5-3-4-12(10-14)18-19-17(9-8-13-11-25-28-21(13)19)26-22-15-6-1-2-7-16(15)27-23(29)20(18)22/h1-11,18,26H,(H,25,28)(H,27,29).
What are the key properties of 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one?
2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one has a molecular weight of 443.30 g/mol, XLogP of 5.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5,6,12,20-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one is sourced from PubChem (CID 137081769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).