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

C24H22FN3O2 — CID 178186664

IUPAC8-[(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
SMILESFc1cccc(CN2CC3C(c4ccccc4)NNC3c3cc4c(cc32)OCO4)c1
InChIInChI=1S/C24H22FN3O2/c25-17-8-4-5-15(9-17)12-28-13-19-23(16-6-2-1-3-7-16)26-27-24(19)18-10-21-22(11-20(18)28)30-14-29-21/h1-11,19,23-24,26-27H,12-14H2
InChIKeyMPEDRBJDZKNMHB-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.08
Rot. Bonds3

About 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

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 (PubChem CID 178186664) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID178186664
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name8-[(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
SMILESFc1cccc(CN2CC3C(c4ccccc4)NNC3c3cc4c(cc32)OCO4)c1
InChIInChI=1S/C24H22FN3O2/c25-17-8-4-5-15(9-17)12-28-13-19-23(16-6-2-1-3-7-16)26-27-24(19)18-10-21-22(11-20(18)28)30-14-29-21/h1-11,19,23-24,26-27H,12-14H2
InChIKeyMPEDRBJDZKNMHB-UHFFFAOYSA-N
XLogP4.08
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
5-(4-chlorophenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186707
8-fluoro-5-[(4-methylphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187113
5-(4-ethoxyphenyl)-8-[(4-methylphenyl)methyl]-12,14-dioxa-3,4,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene
CID 178186620
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
8-methoxy-5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178187161
8-ethoxy-5-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,3,3a,4,9b-hexahydropyrazolo[4,3-c]quinoline
CID 178186917
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
6-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]ethyl]-5-methyl-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
CID 72943761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(CN2CC3C(c4ccccc4)NNC3c3cc4c(cc32)OCO4)c1.
What is the InChIKey of 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?
The InChIKey is MPEDRBJDZKNMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c25-17-8-4-5-15(9-17)12-28-13-19-23(16-6-2-1-3-7-16)26-27-24(19)18-10-21-22(11-20(18)28)30-14-29-21/h1-11,19,23-24,26-27H,12-14H2.
What are the key properties of 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?
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 has a molecular weight of 403.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178186664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).