(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

C23H26FN3O2 — CID 160539773

IUPAC(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
SMILES[2H]c1c([2H])c(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)c([2H])c(C)c1F
InChIInChI=1S/C23H26FN3O2/c1-15-12-16(6-7-19(15)24)29-11-3-9-26-10-8-21-18(13-26)17-4-2-5-20-23(17)27(21)14-22(28)25-20/h2,4-7,12,18,21H,3,8-11,13-14H2,1H3,(H,25,28)/t18-,21-/m0/s1/i6D,7D,12D
InChIKeySLJDWLVGULYNMO-GAJVBQEQSA-N
MW398.50 g/mol
LogP3.53
Rot. Bonds5

About (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

(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 (PubChem CID 160539773) has the molecular formula C23H26FN3O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160539773
Molecular FormulaC23H26FN3O2
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name(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
SMILES[2H]c1c([2H])c(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)c([2H])c(C)c1F
InChIInChI=1S/C23H26FN3O2/c1-15-12-16(6-7-19(15)24)29-11-3-9-26-10-8-21-18(13-26)17-4-2-5-20-23(17)27(21)14-22(28)25-20/h2,4-7,12,18,21H,3,8-11,13-14H2,1H3,(H,25,28)/t18-,21-/m0/s1/i6D,7D,12D
InChIKeySLJDWLVGULYNMO-GAJVBQEQSA-N
XLogP3.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
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
(10R)-12-[3-(4-fluorophenoxy)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 70253794
(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)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-hydroxy-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-4-methyl-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(4-oxo-4-pyridin-4-ylbutyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 159914862
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]c1c([2H])c(OCCCN2CC[C@H]3[C@@H](C2)c2cccc4c2N3CC(=O)N4)c([2H])c(C)c1F.
What is the InChIKey of (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?
The InChIKey is SLJDWLVGULYNMO-GAJVBQEQSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-15-12-16(6-7-19(15)24)29-11-3-9-26-10-8-21-18(13-26)17-4-2-5-20-23(17)27(21)14-22(28)25-20/h2,4-7,12,18,21H,3,8-11,13-14H2,1H3,(H,25,28)/t18-,21-/m0/s1/i6D,7D,12D.
What are the key properties of (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?
(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 has a molecular weight of 398.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160539773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).