2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H18F2N4O5 — CID 138482382

IUPAC2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3oncc3-c3c2ccc(F)c3F)C2COCCN12
InChIInChI=1S/C26H18F2N4O5/c27-17-6-5-15-20(21(17)28)16-11-29-37-25(16)14-4-2-1-3-13(14)22(15)32-19-12-36-10-9-30(19)26(35)23-24(34)18(33)7-8-31(23)32/h1-8,11,19,22,34H,9-10,12H2
InChIKeyBVNFKDNTNODJTR-UHFFFAOYSA-N
MW504.45 g/mol
LogP3.01
Rot. Bonds1

About 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482382) has the molecular formula C26H18F2N4O5 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482382
Molecular FormulaC26H18F2N4O5
Molecular Weight504.45 g/mol
Exact Mass504.12
IUPAC Name2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3oncc3-c3c2ccc(F)c3F)C2COCCN12
InChIInChI=1S/C26H18F2N4O5/c27-17-6-5-15-20(21(17)28)16-11-29-37-25(16)14-4-2-1-3-13(14)22(15)32-19-12-36-10-9-30(19)26(35)23-24(34)18(33)7-8-31(23)32/h1-8,11,19,22,34H,9-10,12H2
InChIKeyBVNFKDNTNODJTR-UHFFFAOYSA-N
XLogP3.01
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482382) is 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3oncc3-c3c2ccc(F)c3F)C2COCCN12.
What is the InChIKey of 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is BVNFKDNTNODJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O5/c27-17-6-5-15-20(21(17)28)16-11-29-37-25(16)14-4-2-1-3-13(14)22(15)32-19-12-36-10-9-30(19)26(35)23-24(34)18(33)7-8-31(23)32/h1-8,11,19,22,34H,9-10,12H2.
What are the key properties of 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 504.45 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,9-difluoro-3-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).