6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene

C26H11F2NOS — CID 130381643

IUPAC6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
SMILESFc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5[nH]c(c12)c3c45
InChIInChI=1S/C26H11F2NOS/c27-13-3-5-15-17(9-13)30-18-7-11-1-2-12-8-20-24(16-6-4-14(28)10-19(16)31-20)26-22(12)21(11)25(29-26)23(15)18/h1-10,29H
InChIKeyWLFXVLRUBIGBSZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP8.46
Rot. Bonds

About 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene

6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene (PubChem CID 130381643) has the molecular formula C26H11F2NOS and a molecular weight of 423.44 g/mol. Its IUPAC name is 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene.

Molecular Properties

Compound Name6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
PubChem CID130381643
Molecular FormulaC26H11F2NOS
Molecular Weight423.44 g/mol
Exact Mass423.05
IUPAC Name6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene
SMILESFc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5[nH]c(c12)c3c45
InChIInChI=1S/C26H11F2NOS/c27-13-3-5-15-17(9-13)30-18-7-11-1-2-12-8-20-24(16-6-4-14(28)10-19(16)31-20)26-22(12)21(11)25(29-26)23(15)18/h1-10,29H
InChIKeyWLFXVLRUBIGBSZ-UHFFFAOYSA-N
XLogP8.46
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The IUPAC name of 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene (CID 130381643) is 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene.
What is the SMILES notation for 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The canonical SMILES for 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene is Fc1ccc2c(c1)oc1cc3ccc4cc5sc6cc(F)ccc6c5c5[nH]c(c12)c3c45.
What is the InChIKey of 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
The InChIKey is WLFXVLRUBIGBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F2NOS/c27-13-3-5-15-17(9-13)30-18-7-11-1-2-12-8-20-24(16-6-4-14(28)10-19(16)31-20)26-22(12)21(11)25(29-26)23(15)18/h1-10,29H.
What are the key properties of 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene?
6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene has a molecular weight of 423.44 g/mol, XLogP of 8.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-difluoro-9-oxa-18-thia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),19(24),20,22,26-tridecaene is sourced from PubChem (CID 130381643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).