13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one — IUPAC name, SMILES, InChIKey & properties

Name: 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one

13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (PubChem CID 159623608) has the molecular formula C60H80F3N15O6S and a molecular weight of 1196.46 g/mol. Its IUPAC name is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

Molecular Properties

Compound Name	13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
PubChem CID	159623608
Molecular Formula	C60H80F3N15O6S
Molecular Weight	1196.46 g/mol
Exact Mass	1195.61
IUPAC Name	13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
SMILES	CCN1CN(C2CCC(CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.CN(CC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1)CC(F)(F)F.CN1CN(C2CCC(CN3CC(O)C3)CC2)c2c(cnc3[nH]ccc23)C1=O
InChI	InChI=1S/C21H29N5O3S.C20H27N5O2.C19H24F3N5O/c1-2-24-14-26(19-17-8-9-22-20(17)23-12-18(19)21(24)27)16-6-4-15(5-7-16)13-25-10-3-11-30(25,28)29;1-23-12-25(14-4-2-13(3-5-14)9-24-10-15(26)11-24)18-16-6-7-21-19(16)22-8-17(18)20(23)27;1-26(10-19(20,21)22)9-12-2-4-13(5-3-12)27-11-25-18(28)15-8-24-17-14(16(15)27)6-7-23-17/h8-9,12,15-16H,2-7,10-11,13-14H2,1H3,(H,22,23);6-8,13-15,26H,2-5,9-12H2,1H3,(H,21,22);6-8,12-13H,2-5,9-11H2,1H3,(H,23,24)(H,25,28)
InChIKey	MOFAQGSNCODGBA-UHFFFAOYSA-N
XLogP	7.17
TPSA	229.57 Å²
H-Bond Donors	5
H-Bond Acceptors	14
Rotatable Bonds	11
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.46
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Analyze 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The IUPAC name of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one (CID 159623608) is 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one.

What is the SMILES notation for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The canonical SMILES for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is CCN1CN(C2CCC(CN3CCCS3(=O)=O)CC2)c2c(cnc3[nH]ccc23)C1=O.CN(CC1CCC(N2CNC(=O)c3cnc4[nH]ccc4c32)CC1)CC(F)(F)F.CN1CN(C2CCC(CN3CC(O)C3)CC2)c2c(cnc3[nH]ccc23)C1=O.

What is the InChIKey of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

The InChIKey is MOFAQGSNCODGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S.C20H27N5O2.C19H24F3N5O/c1-2-24-14-26(19-17-8-9-22-20(17)23-12-18(19)21(24)27)16-6-4-15(5-7-16)13-25-10-3-11-30(25,28)29;1-23-12-25(14-4-2-13(3-5-14)9-24-10-15(26)11-24)18-16-6-7-21-19(16)22-8-17(18)20(23)27;1-26(10-19(20,21)22)9-12-2-4-13(5-3-12)27-11-25-18(28)15-8-24-17-14(16(15)27)6-7-23-17/h8-9,12,15-16H,2-7,10-11,13-14H2,1H3,(H,22,23);6-8,13-15,26H,2-5,9-12H2,1H3,(H,21,22);6-8,12-13H,2-5,9-11H2,1H3,(H,23,24)(H,25,28).

What are the key properties of 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one?

Where does this data come from?

All data for 13-[4-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]-11-ethyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[(3-hydroxyazetidin-1-yl)methyl]cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;13-[4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one is sourced from PubChem (CID 159623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).