14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene

C25H23F2N3O2 — CID 178187812

IUPAC14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene
SMILESFc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(F)c4)CC23)OCCO5)cc1
InChIInChI=1S/C25H23F2N3O2/c26-17-6-4-16(5-7-17)24-20-14-30(13-15-2-1-3-18(27)10-15)21-12-23-22(31-8-9-32-23)11-19(21)25(20)29-28-24/h1-7,10-12,20,24-25,28-29H,8-9,13-14H2
InChIKeyXEGIXESFCOQEIY-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.26
Rot. Bonds3

About 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene

14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene (PubChem CID 178187812) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene.

Molecular Properties

Compound Name14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene
PubChem CID178187812
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene
SMILESFc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(F)c4)CC23)OCCO5)cc1
InChIInChI=1S/C25H23F2N3O2/c26-17-6-4-16(5-7-17)24-20-14-30(13-15-2-1-3-18(27)10-15)21-12-23-22(31-8-9-32-23)11-19(21)25(20)29-28-24/h1-7,10-12,20,24-25,28-29H,8-9,13-14H2
InChIKeyXEGIXESFCOQEIY-UHFFFAOYSA-N
XLogP4.26
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene with MolForge

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Related Compounds

8-[(3-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186664
5-(4-fluorophenyl)-8-[(3-methoxyphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188002
8-[(4-fluorophenyl)methyl]-5-phenyl-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186661
8-benzyl-5-(4-ethylphenyl)-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178188004
8-fluoro-5-[(4-methylphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187113
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
3-(1,3-benzodioxol-5-yl)-5-[(4-chlorophenyl)methyl]-8-methyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186497
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345565
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
N-(1,3-benzodioxol-5-ylmethyl)-2-[8-fluoro-5-[(3-methylphenyl)methyl]-3-oxo-1,3a,4,9b-tetrahydropyrazolo[4,3-c]quinolin-2-yl]acetamide
CID 178186745

Frequently Asked Questions

What is the IUPAC name of 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene?
The IUPAC name of 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene (CID 178187812) is 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene.
What is the SMILES notation for 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene?
The canonical SMILES for 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene is Fc1ccc(C2NNC3c4cc5c(cc4N(Cc4cccc(F)c4)CC23)OCCO5)cc1.
What is the InChIKey of 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene?
The InChIKey is XEGIXESFCOQEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c26-17-6-4-16(5-7-17)24-20-14-30(13-15-2-1-3-18(27)10-15)21-12-23-22(31-8-9-32-23)11-19(21)25(20)29-28-24/h1-7,10-12,20,24-25,28-29H,8-9,13-14H2.
What are the key properties of 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene?
14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene has a molecular weight of 435.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-fluorophenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9-triene is sourced from PubChem (CID 178187812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).