10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C26H32FN3O — CID 170354023

IUPAC10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCC12CN(CCCCc3ccc(F)cc3)CCC1N1CC(=O)N(C)c3cccc2c31
InChIInChI=1S/C26H32FN3O/c1-3-26-18-29(15-5-4-7-19-10-12-20(27)13-11-19)16-14-23(26)30-17-24(31)28(2)22-9-6-8-21(26)25(22)30/h6,8-13,23H,3-5,7,14-18H2,1-2H3
InChIKeyDOYXFGIFEVBVJQ-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.37
Rot. Bonds6

About 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 170354023) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID170354023
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCC12CN(CCCCc3ccc(F)cc3)CCC1N1CC(=O)N(C)c3cccc2c31
InChIInChI=1S/C26H32FN3O/c1-3-26-18-29(15-5-4-7-19-10-12-20(27)13-11-19)16-14-23(26)30-17-24(31)28(2)22-9-6-8-21(26)25(22)30/h6,8-13,23H,3-5,7,14-18H2,1-2H3
InChIKeyDOYXFGIFEVBVJQ-UHFFFAOYSA-N
XLogP4.37
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(10R,15S)-10-ethyl-12-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 170353184
(10R,15S)-12-[3-(4-fluorophenoxy)propyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169306316
12-[4-(4-fluorophenyl)-4-oxobutyl]-2,2,4,10-tetramethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 169080029
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
(10S,15S)-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-10,15-diamine
CID 154940634
2-[2-[4-(4-fluorophenyl)butyl]-6-(methylamino)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]acetaldehyde
CID 155443407
10-methyl-4-pentyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 170086655
1-[3-(4-fluorophenyl)propyl]piperidin-4-ol
CID 21180751
5-ethyl-5-(4-fluorophenyl)-2-methyl-3-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]imidazol-4-one
CID 142917258
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582
(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208227

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 170354023) is 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CCC12CN(CCCCc3ccc(F)cc3)CCC1N1CC(=O)N(C)c3cccc2c31.
What is the InChIKey of 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is DOYXFGIFEVBVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O/c1-3-26-18-29(15-5-4-7-19-10-12-20(27)13-11-19)16-14-23(26)30-17-24(31)28(2)22-9-6-8-21(26)25(22)30/h6,8-13,23H,3-5,7,14-18H2,1-2H3.
What are the key properties of 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 421.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-12-[4-(4-fluorophenyl)butyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 170354023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).