7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione

C31H28BrNO2 — CID 89303913

IUPAC7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione
SMILESCCCC(Br)c1ccc2c3c(cccc13)-c1ccc3c4c(ccc(c14)C2(C)CC)C(=O)N(C)C3=O
InChIInChI=1S/C31H28BrNO2/c1-5-8-25(32)17-13-15-23-26-18(17)9-7-10-19(26)20-11-12-21-27-22(30(35)33(4)29(21)34)14-16-24(28(20)27)31(23,3)6-2/h7,9-16,25H,5-6,8H2,1-4H3
InChIKeyOATJMSMGKSCDGI-UHFFFAOYSA-N
MW526.47 g/mol
LogP8.15
Rot. Bonds4

About 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione

7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione (PubChem CID 89303913) has the molecular formula C31H28BrNO2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione.

Molecular Properties

Compound Name7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione
PubChem CID89303913
Molecular FormulaC31H28BrNO2
Molecular Weight526.47 g/mol
Exact Mass525.13
IUPAC Name7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione
SMILESCCCC(Br)c1ccc2c3c(cccc13)-c1ccc3c4c(ccc(c14)C2(C)CC)C(=O)N(C)C3=O
InChIInChI=1S/C31H28BrNO2/c1-5-8-25(32)17-13-15-23-26-18(17)9-7-10-19(26)20-11-12-21-27-22(30(35)33(4)29(21)34)14-16-24(28(20)27)31(23,3)6-2/h7,9-16,25H,5-6,8H2,1-4H3
InChIKeyOATJMSMGKSCDGI-UHFFFAOYSA-N
XLogP8.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione?
The IUPAC name of 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione (CID 89303913) is 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione.
What is the SMILES notation for 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione?
The canonical SMILES for 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione is CCCC(Br)c1ccc2c3c(cccc13)-c1ccc3c4c(ccc(c14)C2(C)CC)C(=O)N(C)C3=O.
What is the InChIKey of 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione?
The InChIKey is OATJMSMGKSCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrNO2/c1-5-8-25(32)17-13-15-23-26-18(17)9-7-10-19(26)20-11-12-21-27-22(30(35)33(4)29(21)34)14-16-24(28(20)27)31(23,3)6-2/h7,9-16,25H,5-6,8H2,1-4H3.
What are the key properties of 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione?
7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione has a molecular weight of 526.47 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromobutyl)-11-ethyl-11,17-dimethyl-17-azahexacyclo[13.6.2.12,6.012,22.019,23.010,24]tetracosa-1(22),2,4,6,8,10(24),12,14,19(23),20-decaene-16,18-dione is sourced from PubChem (CID 89303913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).