5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C36H35FN4O2 — CID 155100396

IUPAC5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccc(Oc4ccc(F)c(-c5nccn5C5CCCCO5)c4)cc1c1ncc(n13)C(C)(C)C2(C)C
InChIInChI=1S/C36H35FN4O2/c1-21-9-13-27-32-31(21)24-12-10-22(18-25(24)34-39-20-29(41(32)34)36(4,5)35(27,2)3)43-23-11-14-28(37)26(19-23)33-38-15-16-40(33)30-8-6-7-17-42-30/h9-16,18-20,30H,6-8,17H2,1-5H3
InChIKeyQRMKYNUAERZAIW-UHFFFAOYSA-N
MW574.70 g/mol
LogP9.01
Rot. Bonds4

About 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 155100396) has the molecular formula C36H35FN4O2 and a molecular weight of 574.70 g/mol. Its IUPAC name is 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID155100396
Molecular FormulaC36H35FN4O2
Molecular Weight574.70 g/mol
Exact Mass574.27
IUPAC Name5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1ccc2c3c1c1ccc(Oc4ccc(F)c(-c5nccn5C5CCCCO5)c4)cc1c1ncc(n13)C(C)(C)C2(C)C
InChIInChI=1S/C36H35FN4O2/c1-21-9-13-27-32-31(21)24-12-10-22(18-25(24)34-39-20-29(41(32)34)36(4,5)35(27,2)3)43-23-11-14-28(37)26(19-23)33-38-15-16-40(33)30-8-6-7-17-42-30/h9-16,18-20,30H,6-8,17H2,1-5H3
InChIKeyQRMKYNUAERZAIW-UHFFFAOYSA-N
XLogP9.01
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 59.01
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]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-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]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 155100396) is 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is Cc1ccc2c3c1c1ccc(Oc4ccc(F)c(-c5nccn5C5CCCCO5)c4)cc1c1ncc(n13)C(C)(C)C2(C)C.
What is the InChIKey of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is QRMKYNUAERZAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O2/c1-21-9-13-27-32-31(21)24-12-10-22(18-25(24)34-39-20-29(41(32)34)36(4,5)35(27,2)3)43-23-11-14-28(37)26(19-23)33-38-15-16-40(33)30-8-6-7-17-42-30/h9-16,18-20,30H,6-8,17H2,1-5H3.
What are the key properties of 5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
5-[4-fluoro-3-[1-(oxan-2-yl)imidazol-2-yl]phenoxy]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 574.70 g/mol, XLogP of 9.01, 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]-12,12,13,13,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 155100396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).