10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene

C33H41FN4O6S — CID 169313309

IUPAC10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene
SMILESCOc1cc2nc(C)nc3c2cc1OCCOCCOCCOCCOCCNCc1ccc(F)cc1-c1ccc(s1)C(C)N3
InChIInChI=1S/C33H41FN4O6S/c1-22-31-6-7-32(45-31)26-18-25(34)5-4-24(26)21-35-8-9-40-10-11-41-12-13-42-14-15-43-16-17-44-30-19-27-28(20-29(30)39-3)37-23(2)38-33(27)36-22/h4-7,18-20,22,35H,8-17,21H2,1-3H3,(H,36,37,38)
InChIKeyJQKBZDVLZQVNRY-UHFFFAOYSA-N
MW640.78 g/mol
LogP5.54
Rot. Bonds1

About 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene

10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene (PubChem CID 169313309) has the molecular formula C33H41FN4O6S and a molecular weight of 640.78 g/mol. Its IUPAC name is 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene.

Molecular Properties

Compound Name10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene
PubChem CID169313309
Molecular FormulaC33H41FN4O6S
Molecular Weight640.78 g/mol
Exact Mass640.27
IUPAC Name10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene
SMILESCOc1cc2nc(C)nc3c2cc1OCCOCCOCCOCCOCCNCc1ccc(F)cc1-c1ccc(s1)C(C)N3
InChIInChI=1S/C33H41FN4O6S/c1-22-31-6-7-32(45-31)26-18-25(34)5-4-24(26)21-35-8-9-40-10-11-41-12-13-42-14-15-43-16-17-44-30-19-27-28(20-29(30)39-3)37-23(2)38-33(27)36-22/h4-7,18-20,22,35H,8-17,21H2,1-3H3,(H,36,37,38)
InChIKeyJQKBZDVLZQVNRY-UHFFFAOYSA-N
XLogP5.54
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene?
The IUPAC name of 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene (CID 169313309) is 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene.
What is the SMILES notation for 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene?
The canonical SMILES for 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene is COc1cc2nc(C)nc3c2cc1OCCOCCOCCOCCOCCNCc1ccc(F)cc1-c1ccc(s1)C(C)N3.
What is the InChIKey of 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene?
The InChIKey is JQKBZDVLZQVNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O6S/c1-22-31-6-7-32(45-31)26-18-25(34)5-4-24(26)21-35-8-9-40-10-11-41-12-13-42-14-15-43-16-17-44-30-19-27-28(20-29(30)39-3)37-23(2)38-33(27)36-22/h4-7,18-20,22,35H,8-17,21H2,1-3H3,(H,36,37,38).
What are the key properties of 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene?
10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene has a molecular weight of 640.78 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-32-methoxy-3,36-dimethyl-18,21,24,27,30-pentaoxa-40-thia-2,15,35,37-tetrazapentacyclo[29.6.2.14,7.08,13.034,38]tetraconta-1(37),4,6,8(13),9,11,31,33,35,38-decaene is sourced from PubChem (CID 169313309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).