(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one

C20H19F2N5O2 — CID 137472318

IUPAC(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one
SMILESO=C1CCC2=C3c4cc(-c5nnc(C(F)F)o5)cnc4CN3[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C20H19F2N5O2/c21-18(22)20-25-24-19(29-20)10-7-11-12(23-8-10)9-26-13-3-1-2-4-14(13)27-15(17(11)26)5-6-16(27)28/h7-8,13-14,18H,1-6,9H2/t13-,14-/m1/s1
InChIKeyMETBYCTXCOFJBS-ZIAGYGMSSA-N
MW399.40 g/mol
LogP3.50
Rot. Bonds2

About (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one

(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one (PubChem CID 137472318) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one.

Molecular Properties

Compound Name(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one
PubChem CID137472318
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one
SMILESO=C1CCC2=C3c4cc(-c5nnc(C(F)F)o5)cnc4CN3[C@@H]3CCCC[C@H]3N12
InChIInChI=1S/C20H19F2N5O2/c21-18(22)20-25-24-19(29-20)10-7-11-12(23-8-10)9-26-13-3-1-2-4-14(13)27-15(17(11)26)5-6-16(27)28/h7-8,13-14,18H,1-6,9H2/t13-,14-/m1/s1
InChIKeyMETBYCTXCOFJBS-ZIAGYGMSSA-N
XLogP3.50
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one?
The IUPAC name of (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one (CID 137472318) is (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one.
What is the SMILES notation for (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one?
The canonical SMILES for (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one is O=C1CCC2=C3c4cc(-c5nnc(C(F)F)o5)cnc4CN3[C@@H]3CCCC[C@H]3N12.
What is the InChIKey of (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one?
The InChIKey is METBYCTXCOFJBS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-18(22)20-25-24-19(29-20)10-7-11-12(23-8-10)9-26-13-3-1-2-4-14(13)27-15(17(11)26)5-6-16(27)28/h7-8,13-14,18H,1-6,9H2/t13-,14-/m1/s1.
What are the key properties of (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one?
(7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one has a molecular weight of 399.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12R)-18-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-6,13,16-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,15(20),16,18-tetraen-5-one is sourced from PubChem (CID 137472318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).