(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene

C17H15NO2S — CID 57328496

IUPAC(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene
SMILESc1ccc2c(c1)CN[C@@H]1CSc3cc4c(cc3[C@@H]21)OCO4
InChIInChI=1S/C17H15NO2S/c1-2-4-11-10(3-1)7-18-13-8-21-16-6-15-14(19-9-20-15)5-12(16)17(11)13/h1-6,13,17-18H,7-9H2/t13-,17-/m1/s1
InChIKeyVYRYHDQEFPEXTE-CXAGYDPISA-N
MW297.38 g/mol
LogP3.12
Rot. Bonds

About (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene

(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene (PubChem CID 57328496) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene.

Molecular Properties

Compound Name(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene
PubChem CID57328496
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene
SMILESc1ccc2c(c1)CN[C@@H]1CSc3cc4c(cc3[C@@H]21)OCO4
InChIInChI=1S/C17H15NO2S/c1-2-4-11-10(3-1)7-18-13-8-21-16-6-15-14(19-9-20-15)5-12(16)17(11)13/h1-6,13,17-18H,7-9H2/t13-,17-/m1/s1
InChIKeyVYRYHDQEFPEXTE-CXAGYDPISA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene?
The IUPAC name of (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene (CID 57328496) is (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene.
What is the SMILES notation for (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene?
The canonical SMILES for (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene is c1ccc2c(c1)CN[C@@H]1CSc3cc4c(cc3[C@@H]21)OCO4.
What is the InChIKey of (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene?
The InChIKey is VYRYHDQEFPEXTE-CXAGYDPISA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-4-11-10(3-1)7-18-13-8-21-16-6-15-14(19-9-20-15)5-12(16)17(11)13/h1-6,13,17-18H,7-9H2/t13-,17-/m1/s1.
What are the key properties of (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene?
(1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene has a molecular weight of 297.38 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-5,7-dioxa-11-thia-14-azapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9,16,18,20-hexaene is sourced from PubChem (CID 57328496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).