(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C20H16N2O4S — CID 56642862

IUPAC(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC(=O)C1C2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12
InChIInChI=1S/C20H16N2O4S/c1-11(23)16-17-13-5-3-4-6-14(13)26-20(16,2)21-19-22(17)18(24)15(27-19)9-12-7-8-25-10-12/h3-10,16-17H,1-2H3/b15-9+/t16?,17?,20-/m1/s1
InChIKeyYNVOFVVOTHCGJD-OHMZMPOASA-N
MW380.43 g/mol
LogP1.87
Rot. Bonds2

About (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 56642862) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID56642862
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCC(=O)C1C2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12
InChIInChI=1S/C20H16N2O4S/c1-11(23)16-17-13-5-3-4-6-14(13)26-20(16,2)21-19-22(17)18(24)15(27-19)9-12-7-8-25-10-12/h3-10,16-17H,1-2H3/b15-9+/t16?,17?,20-/m1/s1
InChIKeyYNVOFVVOTHCGJD-OHMZMPOASA-N
XLogP1.87
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 56642862) is (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is CC(=O)C1C2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccoc3)c(=O)n12.
What is the InChIKey of (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is YNVOFVVOTHCGJD-OHMZMPOASA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-11(23)16-17-13-5-3-4-6-14(13)26-20(16,2)21-19-22(17)18(24)15(27-19)9-12-7-8-25-10-12/h3-10,16-17H,1-2H3/b15-9+/t16?,17?,20-/m1/s1.
What are the key properties of (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 380.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13E)-16-acetyl-13-(furan-3-ylmethylidene)-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 56642862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).