10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C22H16BrN — CID 102339907

IUPAC10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESBrc1cc2ccccc2c2c1CNCc1ccc3ccccc3c1-2
InChIInChI=1S/C22H16BrN/c23-20-11-15-6-2-4-8-18(15)22-19(20)13-24-12-16-10-9-14-5-1-3-7-17(14)21(16)22/h1-11,24H,12-13H2
InChIKeyRBPIJPIVFMBOMO-UHFFFAOYSA-N
MW374.28 g/mol
LogP6.03
Rot. Bonds

About 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 102339907) has the molecular formula C22H16BrN and a molecular weight of 374.28 g/mol. Its IUPAC name is 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID102339907
Molecular FormulaC22H16BrN
Molecular Weight374.28 g/mol
Exact Mass373.05
IUPAC Name10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESBrc1cc2ccccc2c2c1CNCc1ccc3ccccc3c1-2
InChIInChI=1S/C22H16BrN/c23-20-11-15-6-2-4-8-18(15)22-19(20)13-24-12-16-10-9-14-5-1-3-7-17(14)21(16)22/h1-11,24H,12-13H2
InChIKeyRBPIJPIVFMBOMO-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 102339907) is 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is Brc1cc2ccccc2c2c1CNCc1ccc3ccccc3c1-2.
What is the InChIKey of 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is RBPIJPIVFMBOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN/c23-20-11-15-6-2-4-8-18(15)22-19(20)13-24-12-16-10-9-14-5-1-3-7-17(14)21(16)22/h1-11,24H,12-13H2.
What are the key properties of 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 374.28 g/mol, XLogP of 6.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 102339907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).