(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one

C24H17N3O3 — CID 25070297

IUPAC(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one
SMILESO=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C/C(O)=C(/O)C3
InChIInChI=1S/C24H17N3O3/c28-17-10-26-15-7-3-1-5-12(15)19-14-9-25-24(30)21(14)20-13-6-2-4-8-16(13)27(11-18(17)29)23(20)22(19)26/h1-8,28-29H,9-11H2,(H,25,30)/b18-17-
InChIKeyXHIZBVRTHPYLJI-ZCXUNETKSA-N
MW395.42 g/mol
LogP4.49
Rot. Bonds

About (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one

(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one (PubChem CID 25070297) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one.

Molecular Properties

Compound Name(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one
PubChem CID25070297
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one
SMILESO=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C/C(O)=C(/O)C3
InChIInChI=1S/C24H17N3O3/c28-17-10-26-15-7-3-1-5-12(15)19-14-9-25-24(30)21(14)20-13-6-2-4-8-16(13)27(11-18(17)29)23(20)22(19)26/h1-8,28-29H,9-11H2,(H,25,30)/b18-17-
InChIKeyXHIZBVRTHPYLJI-ZCXUNETKSA-N
XLogP4.49
TPSA79.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one?
The IUPAC name of (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one (CID 25070297) is (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one.
What is the SMILES notation for (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one?
The canonical SMILES for (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one is O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C/C(O)=C(/O)C3.
What is the InChIKey of (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one?
The InChIKey is XHIZBVRTHPYLJI-ZCXUNETKSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-17-10-26-15-7-3-1-5-12(15)19-14-9-25-24(30)21(14)20-13-6-2-4-8-16(13)27(11-18(17)29)23(20)22(19)26/h1-8,28-29H,9-11H2,(H,25,30)/b18-17-.
What are the key properties of (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one?
(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one has a molecular weight of 395.42 g/mol, XLogP of 4.49, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one is sourced from PubChem (CID 25070297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).