19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one

C20H13N3O2 — CID 139589937

IUPAC19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIInChI=1S/C20H13N3O2/c24-9-5-6-14-11(7-9)15-12-8-21-20(25)17(12)16-10-3-1-2-4-13(10)22-19(16)18(15)23-14/h1-7,22-24H,8H2,(H,21,25)
InChIKeyZRXIUWDFOIRCIZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.90
Rot. Bonds

About 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one

19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one (PubChem CID 139589937) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one.

Molecular Properties

Compound Name19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
PubChem CID139589937
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one
SMILESO=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIInChI=1S/C20H13N3O2/c24-9-5-6-14-11(7-9)15-12-8-21-20(25)17(12)16-10-3-1-2-4-13(10)22-19(16)18(15)23-14/h1-7,22-24H,8H2,(H,21,25)
InChIKeyZRXIUWDFOIRCIZ-UHFFFAOYSA-N
XLogP3.90
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The IUPAC name of 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one (CID 139589937) is 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one.
What is the SMILES notation for 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The canonical SMILES for 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one is O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21.
What is the InChIKey of 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
The InChIKey is ZRXIUWDFOIRCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c24-9-5-6-14-11(7-9)15-12-8-21-20(25)17(12)16-10-3-1-2-4-13(10)22-19(16)18(15)23-14/h1-7,22-24H,8H2,(H,21,25).
What are the key properties of 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one?
19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one has a molecular weight of 327.34 g/mol, XLogP of 3.90, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaen-12-one is sourced from PubChem (CID 139589937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).