5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C25H15FN2O2 — CID 8016654

IUPAC5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2nccc3c4cc(OCc5cccc(F)c5)ccc4n1c32
InChIInChI=1S/C25H15FN2O2/c26-16-5-3-4-15(12-16)14-30-17-8-9-22-21(13-17)19-10-11-27-23-18-6-1-2-7-20(18)25(29)28(22)24(19)23/h1-13H,14H2
InChIKeyVRAAYSGLLWGWKH-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.31
Rot. Bonds3

About 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 8016654) has the molecular formula C25H15FN2O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
PubChem CID8016654
Molecular FormulaC25H15FN2O2
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Name5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2nccc3c4cc(OCc5cccc(F)c5)ccc4n1c32
InChIInChI=1S/C25H15FN2O2/c26-16-5-3-4-15(12-16)14-30-17-8-9-22-21(13-17)19-10-11-27-23-18-6-1-2-7-20(18)25(29)28(22)24(19)23/h1-13H,14H2
InChIKeyVRAAYSGLLWGWKH-UHFFFAOYSA-N
XLogP5.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The IUPAC name of 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 8016654) is 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The canonical SMILES for 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2nccc3c4cc(OCc5cccc(F)c5)ccc4n1c32.
What is the InChIKey of 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
The InChIKey is VRAAYSGLLWGWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN2O2/c26-16-5-3-4-15(12-16)14-30-17-8-9-22-21(13-17)19-10-11-27-23-18-6-1-2-7-20(18)25(29)28(22)24(19)23/h1-13H,14H2.
What are the key properties of 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?
5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 394.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methoxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 8016654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).