16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C19H17N3O2 — CID 56967937

IUPAC16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H17N3O2/c1-21-14-7-4-8-15(23)16(14)19(24)22-10-9-12-11-5-2-3-6-13(11)20-17(12)18(21)22/h2-8,18,20,23H,9-10H2,1H3
InChIKeyBKYCMCVWWVNOOP-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.02
Rot. Bonds

About 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 56967937) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID56967937
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESCN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIInChI=1S/C19H17N3O2/c1-21-14-7-4-8-15(23)16(14)19(24)22-10-9-12-11-5-2-3-6-13(11)20-17(12)18(21)22/h2-8,18,20,23H,9-10H2,1H3
InChIKeyBKYCMCVWWVNOOP-UHFFFAOYSA-N
XLogP3.02
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 56967937) is 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)C21.
What is the InChIKey of 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is BKYCMCVWWVNOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-21-14-7-4-8-15(23)16(14)19(24)22-10-9-12-11-5-2-3-6-13(11)20-17(12)18(21)22/h2-8,18,20,23H,9-10H2,1H3.
What are the key properties of 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 319.36 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 56967937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).