(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione

C21H28N6O4S — CID 131890371

IUPAC(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
SMILESCSCC[C@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C21H28N6O4S/c1-13-4-5-18-16(10-13)20(29)24-17(6-9-32-3)21(30)23-14(2)19(28)22-11-15-12-27(26-25-15)7-8-31-18/h4-5,10,12,14,17H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H,24,29)/t14-,17-/m1/s1
InChIKeyQQRIGRARKWMACH-RHSMWYFYSA-N
MW460.56 g/mol
LogP0.65
Rot. Bonds3

About (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione

(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione (PubChem CID 131890371) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione.

Molecular Properties

Compound Name(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
PubChem CID131890371
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione
SMILESCSCC[C@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C21H28N6O4S/c1-13-4-5-18-16(10-13)20(29)24-17(6-9-32-3)21(30)23-14(2)19(28)22-11-15-12-27(26-25-15)7-8-31-18/h4-5,10,12,14,17H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H,24,29)/t14-,17-/m1/s1
InChIKeyQQRIGRARKWMACH-RHSMWYFYSA-N
XLogP0.65
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione with MolForge

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Related Compounds

(21R,24S)-7,21-dimethyl-24-propan-2-yl-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131926135
(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
CID 135103075
(13S,16S,19R)-8-chloro-13,19-dimethyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131895768
(13S,16S,19S)-19-benzyl-8-fluoro-13-[(1R)-1-hydroxyethyl]-16-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131914702
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131900817
(13S,16S,19R)-8-chloro-13-[(1R)-1-hydroxyethyl]-19-methyl-16-propan-2-yl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131902227
(12R,15R)-20-methoxy-12-methyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.2.2.15,8]tricosa-1(20),6,8(23),18,21-pentaene-11,14,17-trione
CID 131915922
(12R,15S)-15-butyl-12-methyl-2-oxa-5,6,7,10,13,16-hexazatricyclo[17.2.2.15,8]tetracosa-1(22),6,8(24),19(23),20-pentaene-11,14,17-trione
CID 131914415
(14R,17R)-8-chloro-17-methyl-14-propan-2-yl-5-oxa-1,13,16,19,22,23-hexazatricyclo[19.2.1.06,11]tetracosa-6(11),7,9,21(24),22-pentaene-12,15,18-trione
CID 131937627
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
(21R,24R)-7-chloro-24-methyl-21-(2-methylpropyl)-11-oxa-3,14,15,16,19,22,25-heptazatetracyclo[25.3.1.114,17.05,10]dotriaconta-1(31),5(10),6,8,15,17(32),27,29-octaene-4,20,23,26-tetrone
CID 131920496
13-methyl-9-oxa-1,4,5,6,17,22-hexazatetracyclo[22.3.1.13,6.010,15]nonacosa-3(29),4,10(15),11,13,24,26-heptaene-16,23,28-trione
CID 135098286

Frequently Asked Questions

What is the IUPAC name of (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione?
The IUPAC name of (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione (CID 131890371) is (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione.
What is the SMILES notation for (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione?
The canonical SMILES for (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione is CSCC[C@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione?
The InChIKey is QQRIGRARKWMACH-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-13-4-5-18-16(10-13)20(29)24-17(6-9-32-3)21(30)23-14(2)19(28)22-11-15-12-27(26-25-15)7-8-31-18/h4-5,10,12,14,17H,6-9,11H2,1-3H3,(H,22,28)(H,23,30)(H,24,29)/t14-,17-/m1/s1.
What are the key properties of (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione?
(13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione has a molecular weight of 460.56 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16R)-8,16-dimethyl-13-(2-methylsulfanylethyl)-4-oxa-1,12,15,18,21,22-hexazatricyclo[18.2.1.05,10]tricosa-5(10),6,8,20(23),21-pentaene-11,14,17-trione is sourced from PubChem (CID 131890371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).