12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one

C24H14BrN3O — CID 164622335

IUPAC12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
SMILESO=c1c2ccccc2nc2n1C(c1ccc(Br)cc1)c1cc3ccccc3nc1-2
InChIInChI=1S/C24H14BrN3O/c25-16-11-9-14(10-12-16)22-18-13-15-5-1-3-7-19(15)26-21(18)23-27-20-8-4-2-6-17(20)24(29)28(22)23/h1-13,22H
InChIKeyICCUMKAXXUXWMJ-UHFFFAOYSA-N
MW440.30 g/mol
LogP5.33
Rot. Bonds1

About 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one

12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one (PubChem CID 164622335) has the molecular formula C24H14BrN3O and a molecular weight of 440.30 g/mol. Its IUPAC name is 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one.

Molecular Properties

Compound Name12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
PubChem CID164622335
Molecular FormulaC24H14BrN3O
Molecular Weight440.30 g/mol
Exact Mass439.03
IUPAC Name12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
SMILESO=c1c2ccccc2nc2n1C(c1ccc(Br)cc1)c1cc3ccccc3nc1-2
InChIInChI=1S/C24H14BrN3O/c25-16-11-9-14(10-12-16)22-18-13-15-5-1-3-7-19(15)26-21(18)23-27-20-8-4-2-6-17(20)24(29)28(22)23/h1-13,22H
InChIKeyICCUMKAXXUXWMJ-UHFFFAOYSA-N
XLogP5.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.30
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The IUPAC name of 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one (CID 164622335) is 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one.
What is the SMILES notation for 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The canonical SMILES for 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one is O=c1c2ccccc2nc2n1C(c1ccc(Br)cc1)c1cc3ccccc3nc1-2.
What is the InChIKey of 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The InChIKey is ICCUMKAXXUXWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN3O/c25-16-11-9-14(10-12-16)22-18-13-15-5-1-3-7-19(15)26-21(18)23-27-20-8-4-2-6-17(20)24(29)28(22)23/h1-13,22H.
What are the key properties of 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one has a molecular weight of 440.30 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one is sourced from PubChem (CID 164622335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).