N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine

C26H27FN6O — CID 67321282

IUPACN,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C26H27FN6O/c1-4-33(5-2)10-11-34-19-8-6-17(7-9-19)24-21(27)14-29-26-25(24)20-12-22(28-15-23(20)31-26)18-13-30-32(3)16-18/h6-9,12-16H,4-5,10-11H2,1-3H3,(H,29,31)
InChIKeyQLJGHLLQOZGWFU-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.04
Rot. Bonds8

About N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine

N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine (PubChem CID 67321282) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine
PubChem CID67321282
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC NameN,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C26H27FN6O/c1-4-33(5-2)10-11-34-19-8-6-17(7-9-19)24-21(27)14-29-26-25(24)20-12-22(28-15-23(20)31-26)18-13-30-32(3)16-18/h6-9,12-16H,4-5,10-11H2,1-3H3,(H,29,31)
InChIKeyQLJGHLLQOZGWFU-UHFFFAOYSA-N
XLogP5.04
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(4-methylpiperazin-1-yl)benzamide
CID 46918238
4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[(3R,4S)-4-hydroxypyrrolidin-3-yl]benzamide
CID 68760970
N,N-diethyl-2-[4-[3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-6-yl]pyrazol-1-yl]ethanamine
CID 53244661
N-ethyl-3-[4-[6-(2-methoxyethoxy)-3-(1-methylpyrazol-4-yl)-9H-pyrido[3,4-b]indol-5-yl]phenoxy]propan-1-amine
CID 53246571
5-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]pentan-1-one;N-[3-(dimethylamino)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 160772886
13-(2-ethoxy-3-pyridinyl)-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58354655
CID 88936630
CID 88936630
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
N,N-dimethyl-2-[[3-[12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-4-pyridinyl]oxy]ethanamine
CID 44546491
2-(4-fluorophenoxy)-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 122274335
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
CID 46917908
[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 46918032

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine (CID 67321282) is N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine?
The InChIKey is QLJGHLLQOZGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-33(5-2)10-11-34-19-8-6-17(7-9-19)24-21(27)14-29-26-25(24)20-12-22(28-15-23(20)31-26)18-13-30-32(3)16-18/h6-9,12-16H,4-5,10-11H2,1-3H3,(H,29,31).
What are the key properties of N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine has a molecular weight of 458.54 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]ethanamine is sourced from PubChem (CID 67321282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).