21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one

C24H16FN3O3 — CID 118705996

IUPAC21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one
SMILESCOc1ccc(F)c(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1
InChIInChI=1S/C24H16FN3O3/c1-30-12-6-7-16(25)15(10-12)18-19-13-4-2-8-26-22(13)23-14(5-3-9-27-23)21(19)28-17-11-31-24(29)20(17)18/h2-10,18,28H,11H2,1H3
InChIKeyPGUNKTAJAVKLPO-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.30
Rot. Bonds2

About 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one

21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one (PubChem CID 118705996) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one.

Molecular Properties

Compound Name21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one
PubChem CID118705996
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one
SMILESCOc1ccc(F)c(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1
InChIInChI=1S/C24H16FN3O3/c1-30-12-6-7-16(25)15(10-12)18-19-13-4-2-8-26-22(13)23-14(5-3-9-27-23)21(19)28-17-11-31-24(29)20(17)18/h2-10,18,28H,11H2,1H3
InChIKeyPGUNKTAJAVKLPO-UHFFFAOYSA-N
XLogP4.30
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one?
The IUPAC name of 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one (CID 118705996) is 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one.
What is the SMILES notation for 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one?
The canonical SMILES for 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one is COc1ccc(F)c(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1.
What is the InChIKey of 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one?
The InChIKey is PGUNKTAJAVKLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c1-30-12-6-7-16(25)15(10-12)18-19-13-4-2-8-26-22(13)23-14(5-3-9-27-23)21(19)28-17-11-31-24(29)20(17)18/h2-10,18,28H,11H2,1H3.
What are the key properties of 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one?
21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one has a molecular weight of 413.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2-fluoro-5-methoxyphenyl)-18-oxa-6,9,15-triazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1,3,5,7,9,11,13,16(20)-octaen-19-one is sourced from PubChem (CID 118705996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).