12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C23H24FN5O — CID 135197485

IUPAC12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3C3CN(CCCc4[nH]nc5cc(F)ccc45)CCC32)N1
InChIInChI=1S/C23H24FN5O/c24-14-6-7-16-18(26-27-20(16)11-14)5-2-9-28-10-8-21-17(12-28)15-3-1-4-19-23(15)29(21)13-22(30)25-19/h1,3-4,6-7,11,17,21H,2,5,8-10,12-13H2,(H,25,30)(H,26,27)
InChIKeyIYWYHDLOCSDKEQ-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.26
Rot. Bonds4

About 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 135197485) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID135197485
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESO=C1CN2c3c(cccc3C3CN(CCCc4[nH]nc5cc(F)ccc45)CCC32)N1
InChIInChI=1S/C23H24FN5O/c24-14-6-7-16-18(26-27-20(16)11-14)5-2-9-28-10-8-21-17(12-28)15-3-1-4-19-23(15)29(21)13-22(30)25-19/h1,3-4,6-7,11,17,21H,2,5,8-10,12-13H2,(H,25,30)(H,26,27)
InChIKeyIYWYHDLOCSDKEQ-UHFFFAOYSA-N
XLogP3.26
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-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

12-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208447
(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 155764808
(10R,15S)-12-[3-(2,3,6-trideuterio-4-fluoro-5-methylphenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 160539773
N,N-dimethyl-4-[3-[(10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propoxy]benzamide
CID 177297684
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-ylamino)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208860
1-(3-bromo-1,1,2,2,3,3-hexadeuteriopropoxy)-4-fluorobenzene;(10R,15S)-12-[1,1,2,2,3,3-hexadeuterio-3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 159033570
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
1-(3-chloropropoxy)-4-fluorobenzene;(10R,15S)-2,2-dideuterio-12-[3-(4-fluorophenoxy)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-2,2-dideuterio-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 161352090
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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 135197485) is 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-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 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3C3CN(CCCc4[nH]nc5cc(F)ccc45)CCC32)N1.
What is the InChIKey of 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is IYWYHDLOCSDKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c24-14-6-7-16-18(26-27-20(16)11-14)5-2-9-28-10-8-21-17(12-28)15-3-1-4-19-23(15)29(21)13-22(30)25-19/h1,3-4,6-7,11,17,21H,2,5,8-10,12-13H2,(H,25,30)(H,26,27).
What are the key properties of 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 405.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(6-fluoro-2H-indazol-3-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 135197485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).