20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

C21H12BrN3O2 — CID 5330710

IUPAC20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCn1c2ccccc2c2c3c(c4c5ccc(Br)cc5[nH]c4c21)C(=O)NC3=O
InChIInChI=1S/C21H12BrN3O2/c1-25-13-5-3-2-4-11(13)15-17-16(20(26)24-21(17)27)14-10-7-6-9(22)8-12(10)23-18(14)19(15)25/h2-8,23H,1H3,(H,24,26,27)
InChIKeySFQZZXBCKCLFFC-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.61
Rot. Bonds

About 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione

20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 5330710) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID5330710
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCn1c2ccccc2c2c3c(c4c5ccc(Br)cc5[nH]c4c21)C(=O)NC3=O
InChIInChI=1S/C21H12BrN3O2/c1-25-13-5-3-2-4-11(13)15-17-16(20(26)24-21(17)27)14-10-7-6-9(22)8-12(10)23-18(14)19(15)25/h2-8,23H,1H3,(H,24,26,27)
InChIKeySFQZZXBCKCLFFC-UHFFFAOYSA-N
XLogP4.61
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione (CID 5330710) is 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is Cn1c2ccccc2c2c3c(c4c5ccc(Br)cc5[nH]c4c21)C(=O)NC3=O.
What is the InChIKey of 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is SFQZZXBCKCLFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c1-25-13-5-3-2-4-11(13)15-17-16(20(26)24-21(17)27)14-10-7-6-9(22)8-12(10)23-18(14)19(15)25/h2-8,23H,1H3,(H,24,26,27).
What are the key properties of 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione?
20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 418.25 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 5330710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).