18-fluoro-3,9-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 164686307

IUPAC18-fluoro-3,9-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
SMILESCc1ccc2c(c1)c1ccn(C)c1c1c(=O)c3cc(F)ccc3oc21
InChIInChI=1S/C21H14FNO2/c1-11-3-5-14-15(9-11)13-7-8-23(2)19(13)18-20(24)16-10-12(22)4-6-17(16)25-21(14)18/h3-10H,1-2H3
InChIKeyQRCAWGGEBQSTEZ-UHFFFAOYSA-N
MW331.35 g/mol
LogP5.04
Rot. Bonds

About 18-fluoro-3,9-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

18-fluoro-3,9-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 164686307) has the molecular formula C21H14FNO2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 18-fluoro-3,9-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 Name18-fluoro-3,9-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 CID164686307
Molecular FormulaC21H14FNO2
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Name18-fluoro-3,9-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
SMILESCc1ccc2c(c1)c1ccn(C)c1c1c(=O)c3cc(F)ccc3oc21
InChIInChI=1S/C21H14FNO2/c1-11-3-5-14-15(9-11)13-7-8-23(2)19(13)18-20(24)16-10-12(22)4-6-17(16)25-21(14)18/h3-10H,1-2H3
InChIKeyQRCAWGGEBQSTEZ-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 18-fluoro-3,9-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 18-fluoro-3,9-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 18-fluoro-3,9-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 164686307) is 18-fluoro-3,9-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 18-fluoro-3,9-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 18-fluoro-3,9-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 Cc1ccc2c(c1)c1ccn(C)c1c1c(=O)c3cc(F)ccc3oc21.
What is the InChIKey of 18-fluoro-3,9-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 QRCAWGGEBQSTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO2/c1-11-3-5-14-15(9-11)13-7-8-23(2)19(13)18-20(24)16-10-12(22)4-6-17(16)25-21(14)18/h3-10H,1-2H3.
What are the key properties of 18-fluoro-3,9-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?
18-fluoro-3,9-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 18-fluoro-3,9-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 164686307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).