10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene

C21H14FNO — CID 164667570

IUPAC10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCOc1ccc2c(c1)c1cc(F)ccc1c1c3ccccc3[nH]c21
InChIInChI=1S/C21H14FNO/c1-24-13-7-9-15-18(11-13)17-10-12(22)6-8-14(17)20-16-4-2-3-5-19(16)23-21(15)20/h2-11,23H,1H3
InChIKeyWVFPIXUEQMYZSX-UHFFFAOYSA-N
MW315.35 g/mol
LogP5.78
Rot. Bonds1

About 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene

10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 164667570) has the molecular formula C21H14FNO and a molecular weight of 315.35 g/mol. Its IUPAC name is 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID164667570
Molecular FormulaC21H14FNO
Molecular Weight315.35 g/mol
Exact Mass315.11
IUPAC Name10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCOc1ccc2c(c1)c1cc(F)ccc1c1c3ccccc3[nH]c21
InChIInChI=1S/C21H14FNO/c1-24-13-7-9-15-18(11-13)17-10-12(22)6-8-14(17)20-16-4-2-3-5-19(16)23-21(15)20/h2-11,23H,1H3
InChIKeyWVFPIXUEQMYZSX-UHFFFAOYSA-N
XLogP5.78
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.35
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 164667570) is 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene is COc1ccc2c(c1)c1cc(F)ccc1c1c3ccccc3[nH]c21.
What is the InChIKey of 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is WVFPIXUEQMYZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO/c1-24-13-7-9-15-18(11-13)17-10-12(22)6-8-14(17)20-16-4-2-3-5-19(16)23-21(15)20/h2-11,23H,1H3.
What are the key properties of 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene?
10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 315.35 g/mol, XLogP of 5.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-5-methoxy-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 164667570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).