17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C19H16FN3O2 — CID 56967138

IUPAC17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIInChI=1S/C19H16FN3O2/c1-22-16-5-2-10(20)8-14(16)19(25)23-7-6-12-13-9-11(24)3-4-15(13)21-17(12)18(22)23/h2-5,8-9,18,21,24H,6-7H2,1H3
InChIKeyPLPWVVCBUWODOH-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.16
Rot. Bonds

About 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 56967138) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID56967138
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESCN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21
InChIInChI=1S/C19H16FN3O2/c1-22-16-5-2-10(20)8-14(16)19(25)23-7-6-12-13-9-11(24)3-4-15(13)21-17(12)18(22)23/h2-5,8-9,18,21,24H,6-7H2,1H3
InChIKeyPLPWVVCBUWODOH-UHFFFAOYSA-N
XLogP3.16
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.16
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 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 56967138) is 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)C21.
What is the InChIKey of 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The InChIKey is PLPWVVCBUWODOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-22-16-5-2-10(20)8-14(16)19(25)23-7-6-12-13-9-11(24)3-4-15(13)21-17(12)18(22)23/h2-5,8-9,18,21,24H,6-7H2,1H3.
What are the key properties of 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 337.35 g/mol, XLogP of 3.16, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 56967138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).