6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene

C23H16F2N2O — CID 123171521

IUPAC6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
SMILESCC(C)(C)c1cc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12
InChIInChI=1S/C23H16F2N2O/c1-23(2,3)15-10-11-6-4-5-7-12(11)22-26-20-18(24)16-13-8-9-14(28-13)17(16)19(25)21(20)27(15)22/h4-10H,1-3H3
InChIKeyMWIMSVOATYXJMH-UHFFFAOYSA-N
MW374.39 g/mol
LogP6.55
Rot. Bonds

About 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene

6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene (PubChem CID 123171521) has the molecular formula C23H16F2N2O and a molecular weight of 374.39 g/mol. Its IUPAC name is 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
PubChem CID123171521
Molecular FormulaC23H16F2N2O
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
SMILESCC(C)(C)c1cc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12
InChIInChI=1S/C23H16F2N2O/c1-23(2,3)15-10-11-6-4-5-7-12(11)22-26-20-18(24)16-13-8-9-14(28-13)17(16)19(25)21(20)27(15)22/h4-10H,1-3H3
InChIKeyMWIMSVOATYXJMH-UHFFFAOYSA-N
XLogP6.55
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene with MolForge

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Related Compounds

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6-(1-Phenylcyclopropyl)-20-[5,5,7,7-tetrafluoro-20-(trifluoromethyl)-6-oxa-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl]-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1(21),2,4(16),6,8,10,12,14,17,19-decaene
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6-Tert-butyl-3,17-difluoro-22-oxa-5,7,15-triazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene
CID 123694591

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The IUPAC name of 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene (CID 123171521) is 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene is CC(C)(C)c1cc2ccccc2c2nc3c(F)c4c5ccc(o5)c4c(F)c3n12.
What is the InChIKey of 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
The InChIKey is MWIMSVOATYXJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O/c1-23(2,3)15-10-11-6-4-5-7-12(11)22-26-20-18(24)16-13-8-9-14(28-13)17(16)19(25)21(20)27(15)22/h4-10H,1-3H3.
What are the key properties of 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene?
6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene has a molecular weight of 374.39 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,17-difluoro-22-oxa-5,15-diazahexacyclo[17.2.1.02,18.04,16.05,14.08,13]docosa-1,3,6,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 123171521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).