6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene

C23H22FN3O — CID 118372375

IUPAC6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
SMILESCC(C)(C)c1nc2ccccc2c2nc3c(F)c4c(cc3n12)C1(C)CCC4O1
InChIInChI=1S/C23H22FN3O/c1-22(2,3)21-25-14-8-6-5-7-12(14)20-26-19-15(27(20)21)11-13-17(18(19)24)16-9-10-23(13,4)28-16/h5-8,11,16H,9-10H2,1-4H3
InChIKeyMBEQJTGMHPILJY-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.55
Rot. Bonds

About 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene

6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene (PubChem CID 118372375) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene.

Molecular Properties

Compound Name6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
PubChem CID118372375
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene
SMILESCC(C)(C)c1nc2ccccc2c2nc3c(F)c4c(cc3n12)C1(C)CCC4O1
InChIInChI=1S/C23H22FN3O/c1-22(2,3)21-25-14-8-6-5-7-12(14)20-26-19-15(27(20)21)11-13-17(18(19)24)16-9-10-23(13,4)28-16/h5-8,11,16H,9-10H2,1-4H3
InChIKeyMBEQJTGMHPILJY-UHFFFAOYSA-N
XLogP5.55
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene?
The IUPAC name of 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene (CID 118372375) is 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene.
What is the SMILES notation for 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene?
The canonical SMILES for 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene is CC(C)(C)c1nc2ccccc2c2nc3c(F)c4c(cc3n12)C1(C)CCC4O1.
What is the InChIKey of 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene?
The InChIKey is MBEQJTGMHPILJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-22(2,3)21-25-14-8-6-5-7-12(14)20-26-19-15(27(20)21)11-13-17(18(19)24)16-9-10-23(13,4)28-16/h5-8,11,16H,9-10H2,1-4H3.
What are the key properties of 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene?
6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene has a molecular weight of 375.45 g/mol, XLogP of 5.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-17-fluoro-1-methyl-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-2,4(16),6,8,10,12,14,17-octaene is sourced from PubChem (CID 118372375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).