4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide

C33H43F2N5O4S — CID 169313929

IUPAC4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@H]1Nc2ncnc3cc(c(N4CCS(=O)(=O)CC4)cc23)OCCCCOCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C33H43F2N5O4S/c1-24-25-6-4-7-27(20-25)33(34,35)26-8-11-39(12-9-26)10-5-16-43-15-2-3-17-44-31-22-29-28(32(38-24)37-23-36-29)21-30(31)40-13-18-45(41,42)19-14-40/h4,6-7,20-24,26H,2-3,5,8-19H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIBVIVKRHNZOQPS-XMMPIXPASA-N
MW643.80 g/mol
LogP5.42
Rot. Bonds1

About 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide

4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 169313929) has the molecular formula C33H43F2N5O4S and a molecular weight of 643.80 g/mol. Its IUPAC name is 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID169313929
Molecular FormulaC33H43F2N5O4S
Molecular Weight643.80 g/mol
Exact Mass643.30
IUPAC Name4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide
SMILESC[C@H]1Nc2ncnc3cc(c(N4CCS(=O)(=O)CC4)cc23)OCCCCOCCCN2CCC(CC2)C(F)(F)c2cccc1c2
InChIInChI=1S/C33H43F2N5O4S/c1-24-25-6-4-7-27(20-25)33(34,35)26-8-11-39(12-9-26)10-5-16-43-15-2-3-17-44-31-22-29-28(32(38-24)37-23-36-29)21-30(31)40-13-18-45(41,42)19-14-40/h4,6-7,20-24,26H,2-3,5,8-19H2,1H3,(H,36,37,38)/t24-/m1/s1
InChIKeyIBVIVKRHNZOQPS-XMMPIXPASA-N
XLogP5.42
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide (CID 169313929) is 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide is C[C@H]1Nc2ncnc3cc(c(N4CCS(=O)(=O)CC4)cc23)OCCCCOCCCN2CCC(CC2)C(F)(F)c2cccc1c2.
What is the InChIKey of 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is IBVIVKRHNZOQPS-XMMPIXPASA-N. The full InChI is InChI=1S/C33H43F2N5O4S/c1-24-25-6-4-7-27(20-25)33(34,35)26-8-11-39(12-9-26)10-5-16-43-15-2-3-17-44-31-22-29-28(32(38-24)37-23-36-29)21-30(31)40-13-18-45(41,42)19-14-40/h4,6-7,20-24,26H,2-3,5,8-19H2,1H3,(H,36,37,38)/t24-/m1/s1.
What are the key properties of 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide?
4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 643.80 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R)-2,2-difluoro-8-methyl-19,24-dioxa-9,11,13,28-tetrazapentacyclo[26.2.2.13,7.114,18.010,15]tetratriaconta-3,5,7(34),10,12,14(33),15,17-octaen-17-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 169313929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).