28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione

C31H37FN4O5S — CID 130394872

IUPAC28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=CC2C=C(F)C=CC42)C1=O
InChIInChI=1S/C31H37FN4O5S/c1-34-12-14-41-15-13-35(2)42(39,40)33-30(37)21-8-10-26-27(18-21)36-19-23(31(34)38)16-22-17-24(32)9-11-25(22)29(36)28(26)20-6-4-3-5-7-20/h8-11,16-18,20,22,25H,3-7,12-15,19H2,1-2H3,(H,33,37)
InChIKeyATCOXRXKGICXMU-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.15
Rot. Bonds1

About 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione

28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione (PubChem CID 130394872) has the molecular formula C31H37FN4O5S and a molecular weight of 596.73 g/mol. Its IUPAC name is 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione.

Molecular Properties

Compound Name28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione
PubChem CID130394872
Molecular FormulaC31H37FN4O5S
Molecular Weight596.73 g/mol
Exact Mass596.25
IUPAC Name28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione
SMILESCN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=CC2C=C(F)C=CC42)C1=O
InChIInChI=1S/C31H37FN4O5S/c1-34-12-14-41-15-13-35(2)42(39,40)33-30(37)21-8-10-26-27(18-21)36-19-23(31(34)38)16-22-17-24(32)9-11-25(22)29(36)28(26)20-6-4-3-5-7-20/h8-11,16-18,20,22,25H,3-7,12-15,19H2,1-2H3,(H,33,37)
InChIKeyATCOXRXKGICXMU-UHFFFAOYSA-N
XLogP4.15
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione?
The IUPAC name of 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione (CID 130394872) is 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione.
What is the SMILES notation for 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione?
The canonical SMILES for 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione is CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=CC2C=C(F)C=CC42)C1=O.
What is the InChIKey of 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione?
The InChIKey is ATCOXRXKGICXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5S/c1-34-12-14-41-15-13-35(2)42(39,40)33-30(37)21-8-10-26-27(18-21)36-19-23(31(34)38)16-22-17-24(32)9-11-25(22)29(36)28(26)20-6-4-3-5-7-20/h8-11,16-18,20,22,25H,3-7,12-15,19H2,1-2H3,(H,33,37).
What are the key properties of 28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione?
28-cyclohexyl-22-fluoro-10,16-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione has a molecular weight of 596.73 g/mol, XLogP of 4.15, 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-dimethyl-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),18,21,23,26(28)-heptaene-7,17-dione is sourced from PubChem (CID 130394872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).