13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H31BrN4O3 — CID 68945422

IUPAC13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCCCC1)C2=O
InChIInChI=1S/C28H31BrN4O3/c1-28-17-22-21-16-19(29)9-10-23(21)30-24(22)25(18-7-6-8-20(34)15-18)33(28)27(36)32(26(28)35)14-13-31-11-4-2-3-5-12-31/h6-10,15-16,25,30,34H,2-5,11-14,17H2,1H3
InChIKeyQZSOHXNZULFLOD-UHFFFAOYSA-N
MW551.49 g/mol
LogP5.18
Rot. Bonds4

About 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68945422) has the molecular formula C28H31BrN4O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68945422
Molecular FormulaC28H31BrN4O3
Molecular Weight551.49 g/mol
Exact Mass550.16
IUPAC Name13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCCCC1)C2=O
InChIInChI=1S/C28H31BrN4O3/c1-28-17-22-21-16-19(29)9-10-23(21)30-24(22)25(18-7-6-8-20(34)15-18)33(28)27(36)32(26(28)35)14-13-31-11-4-2-3-5-12-31/h6-10,15-16,25,30,34H,2-5,11-14,17H2,1H3
InChIKeyQZSOHXNZULFLOD-UHFFFAOYSA-N
XLogP5.18
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68945422) is 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC12Cc3c([nH]c4ccc(Br)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCCCC1)C2=O.
What is the InChIKey of 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is QZSOHXNZULFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3/c1-28-17-22-21-16-19(29)9-10-23(21)30-24(22)25(18-7-6-8-20(34)15-18)33(28)27(36)32(26(28)35)14-13-31-11-4-2-3-5-12-31/h6-10,15-16,25,30,34H,2-5,11-14,17H2,1H3.
What are the key properties of 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 551.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(azepan-1-yl)ethyl]-4-bromo-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68945422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).