2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

C32H30F4N2O3 — CID 162450120

IUPAC2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2cc3c(cc21)C(c1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)CC2C
InChIInChI=1S/C32H30F4N2O3/c1-13-11-31(3,4)37-19-9-21-17(7-15(13)19)23(24-25(30(39)40)27(34)29(36)28(35)26(24)33)18-8-16-14(2)12-32(5,6)38-20(16)10-22(18)41-21/h7-10,13-14,37H,11-12H2,1-6H3,(H,39,40)
InChIKeyQQNHXDAUTFRYEV-UHFFFAOYSA-N
MW566.60 g/mol
LogP6.90
Rot. Bonds2

About 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (PubChem CID 162450120) has the molecular formula C32H30F4N2O3 and a molecular weight of 566.60 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
PubChem CID162450120
Molecular FormulaC32H30F4N2O3
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESCC1CC(C)(C)Nc2cc3c(cc21)C(c1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)CC2C
InChIInChI=1S/C32H30F4N2O3/c1-13-11-31(3,4)37-19-9-21-17(7-15(13)19)23(24-25(30(39)40)27(34)29(36)28(35)26(24)33)18-8-16-14(2)12-32(5,6)38-20(16)10-22(18)41-21/h7-10,13-14,37H,11-12H2,1-6H3,(H,39,40)
InChIKeyQQNHXDAUTFRYEV-UHFFFAOYSA-N
XLogP6.90
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (CID 162450120) is 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is CC1CC(C)(C)Nc2cc3c(cc21)C(c1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c(cc1O3)=NC(C)(C)CC2C.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The InChIKey is QQNHXDAUTFRYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N2O3/c1-13-11-31(3,4)37-19-9-21-17(7-15(13)19)23(24-25(30(39)40)27(34)29(36)28(35)26(24)33)18-8-16-14(2)12-32(5,6)38-20(16)10-22(18)41-21/h7-10,13-14,37H,11-12H2,1-6H3,(H,39,40).
What are the key properties of 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid has a molecular weight of 566.60 g/mol, XLogP of 6.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is sourced from PubChem (CID 162450120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).