(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one

C30H37FN4O4S — CID 24999232

IUPAC(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one
SMILESCN1CCCS(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)C[C@H](Oc2ccc(F)cc2-4)N(C)CC1
InChIInChI=1S/C30H37FN4O4S/c1-33-13-6-16-40(37,38)32-30(36)21-9-11-23-25(17-21)35-19-27(34(2)15-14-33)39-26-12-10-22(31)18-24(26)29(35)28(23)20-7-4-3-5-8-20/h9-12,17-18,20,27H,3-8,13-16,19H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyBQMYALXFTRPVJE-MHZLTWQESA-N
MW568.72 g/mol
LogP4.54
Rot. Bonds1

About (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one

(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one (PubChem CID 24999232) has the molecular formula C30H37FN4O4S and a molecular weight of 568.72 g/mol. Its IUPAC name is (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one.

Molecular Properties

Compound Name(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one
PubChem CID24999232
Molecular FormulaC30H37FN4O4S
Molecular Weight568.72 g/mol
Exact Mass568.25
IUPAC Name(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one
SMILESCN1CCCS(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)C[C@H](Oc2ccc(F)cc2-4)N(C)CC1
InChIInChI=1S/C30H37FN4O4S/c1-33-13-6-16-40(37,38)32-30(36)21-9-11-23-25(17-21)35-19-27(34(2)15-14-33)39-26-12-10-22(31)18-24(26)29(35)28(23)20-7-4-3-5-8-20/h9-12,17-18,20,27H,3-8,13-16,19H2,1-2H3,(H,32,36)/t27-/m0/s1
InChIKeyBQMYALXFTRPVJE-MHZLTWQESA-N
XLogP4.54
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one?
The IUPAC name of (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one (CID 24999232) is (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one.
What is the SMILES notation for (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one?
The canonical SMILES for (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one is CN1CCCS(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)C[C@H](Oc2ccc(F)cc2-4)N(C)CC1.
What is the InChIKey of (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one?
The InChIKey is BQMYALXFTRPVJE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37FN4O4S/c1-33-13-6-16-40(37,38)32-30(36)21-9-11-23-25(17-21)35-19-27(34(2)15-14-33)39-26-12-10-22(31)18-24(26)29(35)28(23)20-7-4-3-5-8-20/h9-12,17-18,20,27H,3-8,13-16,19H2,1-2H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one?
(17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one has a molecular weight of 568.72 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-27-cyclohexyl-22-fluoro-13,16-dimethyl-9,9-dioxo-18-oxa-9λ6-thia-1,8,13,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),19(24),20,22,25(27)-heptaen-7-one is sourced from PubChem (CID 24999232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).