28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one

C34H47FN6O4S — CID 77270380

IUPAC28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one
SMILESCCN1CCN(CCNC)C2COc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C34H47FN6O4S/c1-4-39-17-16-38(3)46(43,44)37-34(42)25-10-12-28-30(20-25)41-22-27(40(19-18-39)15-14-36-2)23-45-31-21-26(35)11-13-29(31)33(41)32(28)24-8-6-5-7-9-24/h10-13,20-21,24,27,36H,4-9,14-19,22-23H2,1-3H3,(H,37,42)
InChIKeyNSXUNGLZPSIGOC-UHFFFAOYSA-N
MW654.85 g/mol
LogP4.02
Rot. Bonds5

About 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one

28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one (PubChem CID 77270380) has the molecular formula C34H47FN6O4S and a molecular weight of 654.85 g/mol. Its IUPAC name is 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one.

Molecular Properties

Compound Name28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one
PubChem CID77270380
Molecular FormulaC34H47FN6O4S
Molecular Weight654.85 g/mol
Exact Mass654.34
IUPAC Name28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one
SMILESCCN1CCN(CCNC)C2COc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
InChIInChI=1S/C34H47FN6O4S/c1-4-39-17-16-38(3)46(43,44)37-34(42)25-10-12-28-30(20-25)41-22-27(40(19-18-39)15-14-36-2)23-45-31-21-26(35)11-13-29(31)33(41)32(28)24-8-6-5-7-9-24/h10-13,20-21,24,27,36H,4-9,14-19,22-23H2,1-3H3,(H,37,42)
InChIKeyNSXUNGLZPSIGOC-UHFFFAOYSA-N
XLogP4.02
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one?
The IUPAC name of 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one (CID 77270380) is 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one.
What is the SMILES notation for 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one?
The canonical SMILES for 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one is CCN1CCN(CCNC)C2COc3cc(F)ccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1.
What is the InChIKey of 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one?
The InChIKey is NSXUNGLZPSIGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O4S/c1-4-39-17-16-38(3)46(43,44)37-34(42)25-10-12-28-30(20-25)41-22-27(40(19-18-39)15-14-36-2)23-45-31-21-26(35)11-13-29(31)33(41)32(28)24-8-6-5-7-9-24/h10-13,20-21,24,27,36H,4-9,14-19,22-23H2,1-3H3,(H,37,42).
What are the key properties of 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one?
28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one has a molecular weight of 654.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-13-ethyl-22-fluoro-10-methyl-16-[2-(methylamino)ethyl]-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,23,26(28)-heptaen-7-one is sourced from PubChem (CID 77270380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).