(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

C40H45ClN10O4S2 — CID 159705827

About (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone

(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (PubChem CID 159705827) has the molecular formula C40H45ClN10O4S2 and a molecular weight of 829.45 g/mol. Its IUPAC name is (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• PubChem CID: 159705827
• Molecular Formula: C40H45ClN10O4S2
• Molecular Weight: 829.45 g/mol
• Exact Mass: 828.28
• IUPAC Name: (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)N2CCc3c(sc4ncnc(Cl)c34)C2)C[C@H](C)O1.C[C@@H]1CN(C(=O)N2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)C[C@H](C)O1
• InChI: InChI=1S/C24H26N6O2S.C16H19ClN4O2S/c1-14-10-30(11-15(2)32-14)24(31)29-6-5-19-20(12-29)33-23-21(19)22(26-13-27-23)28-18-4-3-16-8-25-9-17(16)7-18;1-9-5-21(6-10(2)23-9)16(22)20-4-3-11-12(7-20)24-15-13(11)14(17)18-8-19-15/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,26,27,28);8-10H,3-7H2,1-2H3/t14-,15+;9-,10+
• InChIKey: MYERKFYJDGCLDR-SPCMLJSASA-N
• XLogP: 6.89
• TPSA: 141.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.45
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The IUPAC name of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone (CID 159705827) is (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone.

What is the SMILES notation for (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The canonical SMILES for (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is C[C@@H]1CN(C(=O)N2CCc3c(sc4ncnc(Cl)c34)C2)C[C@H](C)O1.C[C@@H]1CN(C(=O)N2CCc3c(sc4ncnc(Nc5ccc6c(c5)C=NC6)c34)C2)C[C@H](C)O1.

What is the InChIKey of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

The InChIKey is MYERKFYJDGCLDR-SPCMLJSASA-N. The full InChI is InChI=1S/C24H26N6O2S.C16H19ClN4O2S/c1-14-10-30(11-15(2)32-14)24(31)29-6-5-19-20(12-29)33-23-21(19)22(26-13-27-23)28-18-4-3-16-8-25-9-17(16)7-18;1-9-5-21(6-10(2)23-9)16(22)20-4-3-11-12(7-20)24-15-13(11)14(17)18-8-19-15/h3-4,7,9,13-15H,5-6,8,10-12H2,1-2H3,(H,26,27,28);8-10H,3-7H2,1-2H3/t14-,15+;9-,10+.

What are the key properties of (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone?

(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone has a molecular weight of 829.45 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone is sourced from PubChem (CID 159705827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).