15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

C23H15F2N3O4 — CID 122471485

IUPAC15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1cc(F)c(F)cc1c(=O)n2CCCn1ccnc1)OCO3
InChIInChI=1S/C23H15F2N3O4/c24-16-6-12-15(7-17(16)25)23(30)28(4-1-3-27-5-2-26-10-27)21-13-8-18-19(32-11-31-18)9-14(13)22(29)20(12)21/h2,5-10H,1,3-4,11H2
InChIKeyINXOSBIKPYGOJK-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.51
Rot. Bonds4

About 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione

15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (PubChem CID 122471485) has the molecular formula C23H15F2N3O4 and a molecular weight of 435.39 g/mol. Its IUPAC name is 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.

Molecular Properties

Compound Name15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
PubChem CID122471485
Molecular FormulaC23H15F2N3O4
Molecular Weight435.39 g/mol
Exact Mass435.10
IUPAC Name15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
SMILESO=C1c2cc3c(cc2-c2c1c1cc(F)c(F)cc1c(=O)n2CCCn1ccnc1)OCO3
InChIInChI=1S/C23H15F2N3O4/c24-16-6-12-15(7-17(16)25)23(30)28(4-1-3-27-5-2-26-10-27)21-13-8-18-19(32-11-31-18)9-14(13)22(29)20(12)21/h2,5-10H,1,3-4,11H2
InChIKeyINXOSBIKPYGOJK-UHFFFAOYSA-N
XLogP3.51
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The IUPAC name of 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione (CID 122471485) is 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione.
What is the SMILES notation for 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The canonical SMILES for 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is O=C1c2cc3c(cc2-c2c1c1cc(F)c(F)cc1c(=O)n2CCCn1ccnc1)OCO3.
What is the InChIKey of 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
The InChIKey is INXOSBIKPYGOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O4/c24-16-6-12-15(7-17(16)25)23(30)28(4-1-3-27-5-2-26-10-27)21-13-8-18-19(32-11-31-18)9-14(13)22(29)20(12)21/h2,5-10H,1,3-4,11H2.
What are the key properties of 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione?
15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione has a molecular weight of 435.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-difluoro-20-(3-imidazol-1-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione is sourced from PubChem (CID 122471485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).