tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate

C25H24BrN3O3 — CID 163704326

IUPACtert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate
SMILESCC1CCc2c([nH]c3ccccc23)C23C(=O)N(C(=O)OC(C)(C)C)c4ccc(Br)c(c42)N13
InChIInChI=1S/C25H24BrN3O3/c1-13-9-10-15-14-7-5-6-8-17(14)27-21(15)25-19-18(12-11-16(26)20(19)29(13)25)28(22(25)30)23(31)32-24(2,3)4/h5-8,11-13,27H,9-10H2,1-4H3
InChIKeyKDSHIFUFBPRBLA-UHFFFAOYSA-N
MW494.39 g/mol
LogP5.61
Rot. Bonds

About tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate

tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate (PubChem CID 163704326) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate
PubChem CID163704326
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Nametert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate
SMILESCC1CCc2c([nH]c3ccccc23)C23C(=O)N(C(=O)OC(C)(C)C)c4ccc(Br)c(c42)N13
InChIInChI=1S/C25H24BrN3O3/c1-13-9-10-15-14-7-5-6-8-17(14)27-21(15)25-19-18(12-11-16(26)20(19)29(13)25)28(22(25)30)23(31)32-24(2,3)4/h5-8,11-13,27H,9-10H2,1-4H3
InChIKeyKDSHIFUFBPRBLA-UHFFFAOYSA-N
XLogP5.61
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate with MolForge

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Related Compounds

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tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
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(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
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tert-butyl (1R,3R,4S)-1-acetyl-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,10-tetrahydrothiepino[3,4-b]indole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate?
The IUPAC name of tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate (CID 163704326) is tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate.
What is the SMILES notation for tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate?
The canonical SMILES for tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate is CC1CCc2c([nH]c3ccccc23)C23C(=O)N(C(=O)OC(C)(C)C)c4ccc(Br)c(c42)N13.
What is the InChIKey of tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate?
The InChIKey is KDSHIFUFBPRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-13-9-10-15-14-7-5-6-8-17(14)27-21(15)25-19-18(12-11-16(26)20(19)29(13)25)28(22(25)30)23(31)32-24(2,3)4/h5-8,11-13,27H,9-10H2,1-4H3.
What are the key properties of tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate?
tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate has a molecular weight of 494.39 g/mol, XLogP of 5.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-bromo-13-methyl-21-oxo-3,14,20-triazahexacyclo[13.6.1.01,14.02,10.04,9.019,22]docosa-2(10),4,6,8,15,17,19(22)-heptaene-20-carboxylate is sourced from PubChem (CID 163704326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).