9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one

C20H12FNO2 — CID 164684232

IUPAC9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one
SMILESCn1ccc2c3cc(F)ccc3c3oc4ccccc4c(=O)c3c21
InChIInChI=1S/C20H12FNO2/c1-22-9-8-12-15-10-11(21)6-7-13(15)20-17(18(12)22)19(23)14-4-2-3-5-16(14)24-20/h2-10H,1H3
InChIKeyUNJHVRTZYNAHEX-UHFFFAOYSA-N
MW317.32 g/mol
LogP4.73
Rot. Bonds

About 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one

9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one (PubChem CID 164684232) has the molecular formula C20H12FNO2 and a molecular weight of 317.32 g/mol. Its IUPAC name is 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one
PubChem CID164684232
Molecular FormulaC20H12FNO2
Molecular Weight317.32 g/mol
Exact Mass317.09
IUPAC Name9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one
SMILESCn1ccc2c3cc(F)ccc3c3oc4ccccc4c(=O)c3c21
InChIInChI=1S/C20H12FNO2/c1-22-9-8-12-15-10-11(21)6-7-13(15)20-17(18(12)22)19(23)14-4-2-3-5-16(14)24-20/h2-10H,1H3
InChIKeyUNJHVRTZYNAHEX-UHFFFAOYSA-N
XLogP4.73
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 54.73
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-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one?
The IUPAC name of 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one (CID 164684232) is 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one.
What is the SMILES notation for 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one?
The canonical SMILES for 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one is Cn1ccc2c3cc(F)ccc3c3oc4ccccc4c(=O)c3c21.
What is the InChIKey of 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one?
The InChIKey is UNJHVRTZYNAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNO2/c1-22-9-8-12-15-10-11(21)6-7-13(15)20-17(18(12)22)19(23)14-4-2-3-5-16(14)24-20/h2-10H,1H3.
What are the key properties of 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one?
9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one has a molecular weight of 317.32 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-methyl-14-oxa-3-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),8,10,15,17,19-nonaen-21-one is sourced from PubChem (CID 164684232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).