(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione

C26H21F2N3O4S — CID 164607591

IUPAC(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC/C=C\COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-17-12-19-21-16(22(17)28)13-36-20-7-3-2-6-15(20)23(21)31-14-29(9-4-1-5-11-35-19)26(34)24-25(33)18(32)8-10-30(24)31/h1-3,5-8,10,12,23,33H,4,9,11,13-14H2/b5-1-/t23-/m1/s1
InChIKeyINMSBPFQFIYQGK-HWBQDGEDSA-N
MW509.53 g/mol
LogP3.92
Rot. Bonds

About (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione

(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione (PubChem CID 164607591) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione.

Molecular Properties

Compound Name(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione
PubChem CID164607591
Molecular FormulaC26H21F2N3O4S
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Name(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CC/C=C\COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-17-12-19-21-16(22(17)28)13-36-20-7-3-2-6-15(20)23(21)31-14-29(9-4-1-5-11-35-19)26(34)24-25(33)18(32)8-10-30(24)31/h1-3,5-8,10,12,23,33H,4,9,11,13-14H2/b5-1-/t23-/m1/s1
InChIKeyINMSBPFQFIYQGK-HWBQDGEDSA-N
XLogP3.92
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione?
The IUPAC name of (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione (CID 164607591) is (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione.
What is the SMILES notation for (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione?
The canonical SMILES for (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1CC/C=C\COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3.
What is the InChIKey of (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione?
The InChIKey is INMSBPFQFIYQGK-HWBQDGEDSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c27-17-12-19-21-16(22(17)28)13-36-20-7-3-2-6-15(20)23(21)31-14-29(9-4-1-5-11-35-19)26(34)24-25(33)18(32)8-10-30(24)31/h1-3,5-8,10,12,23,33H,4,9,11,13-14H2/b5-1-/t23-/m1/s1.
What are the key properties of (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione?
(1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione has a molecular weight of 509.53 g/mol, XLogP of 3.92, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13Z)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazahexacyclo[15.12.1.12,10.03,8.021,30.024,29]hentriaconta-4,7,13,17,19,21(30),24,26,28-nonaene-6,9-dione is sourced from PubChem (CID 164607591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).