(17S)-11-[3-(2-fluorophenyl)propanoyl]-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

C31H39FN6O4S — CID 135097382

IUPAC(17S)-11-[3-(2-fluorophenyl)propanoyl]-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(C(=O)CCc2ccccc2F)CCCNC1=O
InChIInChI=1S/C31H39FN6O4S/c1-22-9-11-25-19-26(22)30(40)34-28(13-18-43-2)31(41)33-14-5-15-37(20-24-21-38(36-35-24)16-6-17-42-25)29(39)12-10-23-7-3-4-8-27(23)32/h3-4,7-9,11,19,21,28H,5-6,10,12-18,20H2,1-2H3,(H,33,41)(H,34,40)/t28-/m0/s1
InChIKeyLXIPWTJLJKWHEZ-NDEPHWFRSA-N
MW610.76 g/mol
LogP3.53
Rot. Bonds6

About (17S)-11-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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 135097382) has the molecular formula C31H39FN6O4S and a molecular weight of 610.76 g/mol. Its IUPAC name is (17S)-11-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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 CID135097382
Molecular FormulaC31H39FN6O4S
Molecular Weight610.76 g/mol
Exact Mass610.27
IUPAC Name(17S)-11-[3-(2-fluorophenyl)propanoyl]-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(C(=O)CCc2ccccc2F)CCCNC1=O
InChIInChI=1S/C31H39FN6O4S/c1-22-9-11-25-19-26(22)30(40)34-28(13-18-43-2)31(41)33-14-5-15-37(20-24-21-38(36-35-24)16-6-17-42-25)29(39)12-10-23-7-3-4-8-27(23)32/h3-4,7-9,11,19,21,28H,5-6,10,12-18,20H2,1-2H3,(H,33,41)(H,34,40)/t28-/m0/s1
InChIKeyLXIPWTJLJKWHEZ-NDEPHWFRSA-N
XLogP3.53
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (17S)-11-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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 135097382) is (17S)-11-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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(C(=O)CCc2ccccc2F)CCCNC1=O.
What is the InChIKey of (17S)-11-[3-(2-fluorophenyl)propanoyl]-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 LXIPWTJLJKWHEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39FN6O4S/c1-22-9-11-25-19-26(22)30(40)34-28(13-18-43-2)31(41)33-14-5-15-37(20-24-21-38(36-35-24)16-6-17-42-25)29(39)12-10-23-7-3-4-8-27(23)32/h3-4,7-9,11,19,21,28H,5-6,10,12-18,20H2,1-2H3,(H,33,41)(H,34,40)/t28-/m0/s1.
What are the key properties of (17S)-11-[3-(2-fluorophenyl)propanoyl]-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-[3-(2-fluorophenyl)propanoyl]-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 610.76 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-11-[3-(2-fluorophenyl)propanoyl]-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 135097382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).