28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C32H37FN4O5S — CID 44608451

IUPAC28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCC1=C2Cn3c(c(C4CCCCC4)c4ccc(cc43)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C2=O)-c2ccc(F)cc21
InChIInChI=1S/C32H37FN4O5S/c1-20-26-18-23(33)10-12-24(26)30-29(21-7-5-4-6-8-21)25-11-9-22-17-28(25)37(30)19-27(20)32(39)35(2)13-15-42-16-14-36(3)43(40,41)34-31(22)38/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3,(H,34,38)
InChIKeyVKPJSPACCVYHEI-UHFFFAOYSA-N
MW608.74 g/mol
LogP4.68
Rot. Bonds1

About 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 44608451) has the molecular formula C32H37FN4O5S and a molecular weight of 608.74 g/mol. Its IUPAC name is 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

Compound Name28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
PubChem CID44608451
Molecular FormulaC32H37FN4O5S
Molecular Weight608.74 g/mol
Exact Mass608.25
IUPAC Name28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCC1=C2Cn3c(c(C4CCCCC4)c4ccc(cc43)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C2=O)-c2ccc(F)cc21
InChIInChI=1S/C32H37FN4O5S/c1-20-26-18-23(33)10-12-24(26)30-29(21-7-5-4-6-8-21)25-11-9-22-17-28(25)37(30)19-27(20)32(39)35(2)13-15-42-16-14-36(3)43(40,41)34-31(22)38/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3,(H,34,38)
InChIKeyVKPJSPACCVYHEI-UHFFFAOYSA-N
XLogP4.68
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The IUPAC name of 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 44608451) is 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.
What is the SMILES notation for 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The canonical SMILES for 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is CC1=C2Cn3c(c(C4CCCCC4)c4ccc(cc43)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C2=O)-c2ccc(F)cc21.
What is the InChIKey of 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The InChIKey is VKPJSPACCVYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5S/c1-20-26-18-23(33)10-12-24(26)30-29(21-7-5-4-6-8-21)25-11-9-22-17-28(25)37(30)19-27(20)32(39)35(2)13-15-42-16-14-36(3)43(40,41)34-31(22)38/h9-12,17-18,21H,4-8,13-16,19H2,1-3H3,(H,34,38).
What are the key properties of 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 608.74 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-22-fluoro-10,16,19-trimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 44608451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).