4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione

C28H8F5NO2 — CID 102487498

IUPAC4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
SMILESO=c1c2c3ccc4ccc5ccc6ccc(c2c(=O)n1-c1c(F)c(F)c(F)c(F)c1F)c1c6c5c4c31
InChIInChI=1S/C28H8F5NO2/c29-21-22(30)24(32)26(25(33)23(21)31)34-27(35)19-12-7-5-10-3-1-9-2-4-11-6-8-13(20(19)28(34)36)18-16(11)14(9)15(10)17(12)18/h1-8H
InChIKeyOXGWBUFEYMUJTB-UHFFFAOYSA-N
MW485.37 g/mol
LogP6.56
Rot. Bonds1

About 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione

4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione (PubChem CID 102487498) has the molecular formula C28H8F5NO2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
PubChem CID102487498
Molecular FormulaC28H8F5NO2
Molecular Weight485.37 g/mol
Exact Mass485.05
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
SMILESO=c1c2c3ccc4ccc5ccc6ccc(c2c(=O)n1-c1c(F)c(F)c(F)c(F)c1F)c1c6c5c4c31
InChIInChI=1S/C28H8F5NO2/c29-21-22(30)24(32)26(25(33)23(21)31)34-27(35)19-12-7-5-10-3-1-9-2-4-11-6-8-13(20(19)28(34)36)18-16(11)14(9)15(10)17(12)18/h1-8H
InChIKeyOXGWBUFEYMUJTB-UHFFFAOYSA-N
XLogP6.56
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione (CID 102487498) is 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione is O=c1c2c3ccc4ccc5ccc6ccc(c2c(=O)n1-c1c(F)c(F)c(F)c(F)c1F)c1c6c5c4c31.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?
The InChIKey is OXGWBUFEYMUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F5NO2/c29-21-22(30)24(32)26(25(33)23(21)31)34-27(35)19-12-7-5-10-3-1-9-2-4-11-6-8-13(20(19)28(34)36)18-16(11)14(9)15(10)17(12)18/h1-8H.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione?
4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione has a molecular weight of 485.37 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione is sourced from PubChem (CID 102487498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).