5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C35H33FN4O2 — CID 155119365

IUPAC5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC1(C)c2cccc3c4ccc(Oc5ccc(F)c(-c6nccn6C6CCCCO6)c5)cc4c4ncc(n4c23)C1(C)C
InChIInChI=1S/C35H33FN4O2/c1-34(2)27-9-7-8-24-23-13-11-21(18-25(23)33-38-20-29(35(34,3)4)40(33)31(24)27)42-22-12-14-28(36)26(19-22)32-37-15-16-39(32)30-10-5-6-17-41-30/h7-9,11-16,18-20,30H,5-6,10,17H2,1-4H3
InChIKeyQMZADIXYENSUSI-UHFFFAOYSA-N
MW560.67 g/mol
LogP8.70
Rot. Bonds4

About 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 155119365) has the molecular formula C35H33FN4O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

Compound Name5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
PubChem CID155119365
Molecular FormulaC35H33FN4O2
Molecular Weight560.67 g/mol
Exact Mass560.26
IUPAC Name5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
SMILESCC1(C)c2cccc3c4ccc(Oc5ccc(F)c(-c6nccn6C6CCCCO6)c5)cc4c4ncc(n4c23)C1(C)C
InChIInChI=1S/C35H33FN4O2/c1-34(2)27-9-7-8-24-23-13-11-21(18-25(23)33-38-20-29(35(34,3)4)40(33)31(24)27)42-22-12-14-28(36)26(19-22)32-37-15-16-39(32)30-10-5-6-17-41-30/h7-9,11-16,18-20,30H,5-6,10,17H2,1-4H3
InChIKeyQMZADIXYENSUSI-UHFFFAOYSA-N
XLogP8.70
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The IUPAC name of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 155119365) is 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.
What is the SMILES notation for 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The canonical SMILES for 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is CC1(C)c2cccc3c4ccc(Oc5ccc(F)c(-c6nccn6C6CCCCO6)c5)cc4c4ncc(n4c23)C1(C)C.
What is the InChIKey of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
The InChIKey is QMZADIXYENSUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN4O2/c1-34(2)27-9-7-8-24-23-13-11-21(18-25(23)33-38-20-29(35(34,3)4)40(33)31(24)27)42-22-12-14-28(36)26(19-22)32-37-15-16-39(32)30-10-5-6-17-41-30/h7-9,11-16,18-20,30H,5-6,10,17H2,1-4H3.
What are the key properties of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?
5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 560.67 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 155119365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).