5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

C20H13FN2O3 — CID 8016687

IUPAC5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESCOc1ccc2c(c1OC)c(=O)n1c3ccc(F)cc3c3ccnc2c31
InChIInChI=1S/C20H13FN2O3/c1-25-15-6-4-12-16(19(15)26-2)20(24)23-14-5-3-10(21)9-13(14)11-7-8-22-17(12)18(11)23/h3-9H,1-2H3
InChIKeyJGCLZNAVKPCZMH-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.75
Rot. Bonds2

About 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one

5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (PubChem CID 8016687) has the molecular formula C20H13FN2O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.

Molecular Properties

Compound Name5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
PubChem CID8016687
Molecular FormulaC20H13FN2O3
Molecular Weight348.33 g/mol
Exact Mass348.09
IUPAC Name5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
SMILESCOc1ccc2c(c1OC)c(=O)n1c3ccc(F)cc3c3ccnc2c31
InChIInChI=1S/C20H13FN2O3/c1-25-15-6-4-12-16(19(15)26-2)20(24)23-14-5-3-10(21)9-13(14)11-7-8-22-17(12)18(11)23/h3-9H,1-2H3
InChIKeyJGCLZNAVKPCZMH-UHFFFAOYSA-N
XLogP3.75
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The IUPAC name of 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one (CID 8016687) is 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one.
What is the SMILES notation for 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The canonical SMILES for 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is COc1ccc2c(c1OC)c(=O)n1c3ccc(F)cc3c3ccnc2c31.
What is the InChIKey of 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
The InChIKey is JGCLZNAVKPCZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3/c1-25-15-6-4-12-16(19(15)26-2)20(24)23-14-5-3-10(21)9-13(14)11-7-8-22-17(12)18(11)23/h3-9H,1-2H3.
What are the key properties of 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one?
5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one has a molecular weight of 348.33 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one is sourced from PubChem (CID 8016687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).