(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

C30H36F2N6O5S — CID 135088425

IUPAC(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2ccc3c(c2)OC(F)(F)O3)CCCNC1=O
InChIInChI=1S/C30H36F2N6O5S/c1-20-5-7-23-16-24(20)28(39)34-25(9-14-44-2)29(40)33-10-3-11-37(18-22-19-38(36-35-22)12-4-13-41-23)17-21-6-8-26-27(15-21)43-30(31,32)42-26/h5-8,15-16,19,25H,3-4,9-14,17-18H2,1-2H3,(H,33,40)(H,34,39)/t25-/m0/s1
InChIKeyMRIRVBRJHOGEJK-VWLOTQADSA-N
MW630.72 g/mol
LogP3.75
Rot. Bonds5

About (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (PubChem CID 135088425) has the molecular formula C30H36F2N6O5S and a molecular weight of 630.72 g/mol. Its IUPAC name is (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
PubChem CID135088425
Molecular FormulaC30H36F2N6O5S
Molecular Weight630.72 g/mol
Exact Mass630.24
IUPAC Name(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2ccc3c(c2)OC(F)(F)O3)CCCNC1=O
InChIInChI=1S/C30H36F2N6O5S/c1-20-5-7-23-16-24(20)28(39)34-25(9-14-44-2)29(40)33-10-3-11-37(18-22-19-38(36-35-22)12-4-13-41-23)17-21-6-8-26-27(15-21)43-30(31,32)42-26/h5-8,15-16,19,25H,3-4,9-14,17-18H2,1-2H3,(H,33,40)(H,34,39)/t25-/m0/s1
InChIKeyMRIRVBRJHOGEJK-VWLOTQADSA-N
XLogP3.75
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The IUPAC name of (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (CID 135088425) is (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.
What is the SMILES notation for (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The canonical SMILES for (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2ccc3c(c2)OC(F)(F)O3)CCCNC1=O.
What is the InChIKey of (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The InChIKey is MRIRVBRJHOGEJK-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36F2N6O5S/c1-20-5-7-23-16-24(20)28(39)34-25(9-14-44-2)29(40)33-10-3-11-37(18-22-19-38(36-35-22)12-4-13-41-23)17-21-6-8-26-27(15-21)43-30(31,32)42-26/h5-8,15-16,19,25H,3-4,9-14,17-18H2,1-2H3,(H,33,40)(H,34,39)/t25-/m0/s1.
What are the key properties of (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
(17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione has a molecular weight of 630.72 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-11-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-21-methyl-17-(2-methylsulfanylethyl)-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is sourced from PubChem (CID 135088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).