9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one

C21H14FNO2 — CID 164686308

IUPAC9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one
SMILESCc1ccc2oc3c4ccc(F)cc4c4ccn(C)c4c3c(=O)c2c1
InChIInChI=1S/C21H14FNO2/c1-11-3-6-17-16(9-11)20(24)18-19-13(7-8-23(19)2)15-10-12(22)4-5-14(15)21(18)25-17/h3-10H,1-2H3
InChIKeyBCLKRXLAAMRNPC-UHFFFAOYSA-N
MW331.35 g/mol
LogP5.04
Rot. Bonds

About 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one

9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one (PubChem CID 164686308) has the molecular formula C21H14FNO2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one.

Molecular Properties

Compound Name9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one
PubChem CID164686308
Molecular FormulaC21H14FNO2
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one
SMILESCc1ccc2oc3c4ccc(F)cc4c4ccn(C)c4c3c(=O)c2c1
InChIInChI=1S/C21H14FNO2/c1-11-3-6-17-16(9-11)20(24)18-19-13(7-8-23(19)2)15-10-12(22)4-5-14(15)21(18)25-17/h3-10H,1-2H3
InChIKeyBCLKRXLAAMRNPC-UHFFFAOYSA-N
XLogP5.04
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one?
The IUPAC name of 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one (CID 164686308) is 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one.
What is the SMILES notation for 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one?
The canonical SMILES for 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one is Cc1ccc2oc3c4ccc(F)cc4c4ccn(C)c4c3c(=O)c2c1.
What is the InChIKey of 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one?
The InChIKey is BCLKRXLAAMRNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO2/c1-11-3-6-17-16(9-11)20(24)18-19-13(7-8-23(19)2)15-10-12(22)4-5-14(15)21(18)25-17/h3-10H,1-2H3.
What are the key properties of 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one?
9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one has a molecular weight of 331.35 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3,18-dimethyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15(20),16,18-nonaen-21-one is sourced from PubChem (CID 164686308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).