16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

C24H22FNO4 — CID 159258211

IUPAC16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESCCCCCCCn1c2c(c3ccc(F)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C24H22FNO4/c1-2-3-4-5-6-9-26-22-16-11-19-20(30-13-29-19)12-17(16)23(27)21(22)15-8-7-14(25)10-18(15)24(26)28/h7-8,10-12H,2-6,9,13H2,1H3
InChIKeyNFXJVJMZXJQBHR-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.05
Rot. Bonds6

About 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (PubChem CID 159258211) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.

Molecular Properties

Compound Name16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
PubChem CID159258211
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione
SMILESCCCCCCCn1c2c(c3ccc(F)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C24H22FNO4/c1-2-3-4-5-6-9-26-22-16-11-19-20(30-13-29-19)12-17(16)23(27)21(22)15-8-7-14(25)10-18(15)24(26)28/h7-8,10-12H,2-6,9,13H2,1H3
InChIKeyNFXJVJMZXJQBHR-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The IUPAC name of 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione (CID 159258211) is 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione.
What is the SMILES notation for 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The canonical SMILES for 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is CCCCCCCn1c2c(c3ccc(F)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3.
What is the InChIKey of 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
The InChIKey is NFXJVJMZXJQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-2-3-4-5-6-9-26-22-16-11-19-20(30-13-29-19)12-17(16)23(27)21(22)15-8-7-14(25)10-18(15)24(26)28/h7-8,10-12H,2-6,9,13H2,1H3.
What are the key properties of 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione?
16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione has a molecular weight of 407.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-20-heptyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione is sourced from PubChem (CID 159258211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).