15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one

C23H19BrN6O — CID 171735851

IUPAC15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1C#CCCCn1c(nc3ccc(Br)cc31)NC2=O
InChIInChI=1S/C23H19BrN6O/c1-14-10-15-11-19(26-14)17-13-25-29(2)20(17)6-4-3-5-9-30-21-12-16(24)7-8-18(21)27-23(30)28-22(15)31/h7-8,10-13H,3,5,9H2,1-2H3,(H,27,28,31)
InChIKeyKJSVOWARMJEZOX-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.30
Rot. Bonds

About 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one

15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one (PubChem CID 171735851) has the molecular formula C23H19BrN6O and a molecular weight of 475.35 g/mol. Its IUPAC name is 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one.

Molecular Properties

Compound Name15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one
PubChem CID171735851
Molecular FormulaC23H19BrN6O
Molecular Weight475.35 g/mol
Exact Mass474.08
IUPAC Name15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1C#CCCCn1c(nc3ccc(Br)cc31)NC2=O
InChIInChI=1S/C23H19BrN6O/c1-14-10-15-11-19(26-14)17-13-25-29(2)20(17)6-4-3-5-9-30-21-12-16(24)7-8-18(21)27-23(30)28-22(15)31/h7-8,10-13H,3,5,9H2,1-2H3,(H,27,28,31)
InChIKeyKJSVOWARMJEZOX-UHFFFAOYSA-N
XLogP4.30
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one?
The IUPAC name of 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one (CID 171735851) is 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one.
What is the SMILES notation for 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one?
The canonical SMILES for 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one is Cc1cc2cc(n1)-c1cnn(C)c1C#CCCCn1c(nc3ccc(Br)cc31)NC2=O.
What is the InChIKey of 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one?
The InChIKey is KJSVOWARMJEZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O/c1-14-10-15-11-19(26-14)17-13-25-29(2)20(17)6-4-3-5-9-30-21-12-16(24)7-8-18(21)27-23(30)28-22(15)31/h7-8,10-13H,3,5,9H2,1-2H3,(H,27,28,31).
What are the key properties of 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one?
15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one has a molecular weight of 475.35 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5,25-dimethyl-4,5,12,19,21,26-hexazapentacyclo[21.3.1.02,6.012,20.013,18]heptacosa-1(26),2(6),3,13(18),14,16,19,23(27),24-nonaen-7-yn-22-one is sourced from PubChem (CID 171735851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).