(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

C26H21F2N3O4S — CID 164607617

IUPAC(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C[C@H]1C[C@@H]1COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-17-8-19-21-16(22(17)28)11-36-20-4-2-1-3-15(20)23(21)31-12-29(9-13-7-14(13)10-35-19)26(34)24-25(33)18(32)5-6-30(24)31/h1-6,8,13-14,23,33H,7,9-12H2/t13-,14-,23-/m1/s1
InChIKeyQLVIKVLOPNMQNW-GJDIJTJZSA-N
MW509.53 g/mol
LogP3.61
Rot. Bonds

About (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione

(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (PubChem CID 164607617) has the molecular formula C26H21F2N3O4S and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.

Molecular Properties

Compound Name(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
PubChem CID164607617
Molecular FormulaC26H21F2N3O4S
Molecular Weight509.53 g/mol
Exact Mass509.12
IUPAC Name(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C[C@H]1C[C@@H]1COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3
InChIInChI=1S/C26H21F2N3O4S/c27-17-8-19-21-16(22(17)28)11-36-20-4-2-1-3-15(20)23(21)31-12-29(9-13-7-14(13)10-35-19)26(34)24-25(33)18(32)5-6-30(24)31/h1-6,8,13-14,23,33H,7,9-12H2/t13-,14-,23-/m1/s1
InChIKeyQLVIKVLOPNMQNW-GJDIJTJZSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The IUPAC name of (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione (CID 164607617) is (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione.
What is the SMILES notation for (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The canonical SMILES for (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is O=C1c2c(O)c(=O)ccn2N2CN1C[C@H]1C[C@@H]1COc1cc(F)c(F)c3c1[C@H]2c1ccccc1SC3.
What is the InChIKey of (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
The InChIKey is QLVIKVLOPNMQNW-GJDIJTJZSA-N. The full InChI is InChI=1S/C26H21F2N3O4S/c27-17-8-19-21-16(22(17)28)11-36-20-4-2-1-3-15(20)23(21)31-12-29(9-13-7-14(13)10-35-19)26(34)24-25(33)18(32)5-6-30(24)31/h1-6,8,13-14,23,33H,7,9-12H2/t13-,14-,23-/m1/s1.
What are the key properties of (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione?
(1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione has a molecular weight of 509.53 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14S)-19,20-difluoro-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.012,14.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione is sourced from PubChem (CID 164607617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).