(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

C26H32FN3O2 — CID 170353184

IUPAC(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
SMILESCC[C@@]12CN(CCCC(O)c3ccc(F)cc3)CC[C@@H]1N1CC(=O)N(C)c3cccc2c31
InChIInChI=1S/C26H32FN3O2/c1-3-26-17-29(14-5-8-22(31)18-9-11-19(27)12-10-18)15-13-23(26)30-16-24(32)28(2)21-7-4-6-20(26)25(21)30/h4,6-7,9-12,22-23,31H,3,5,8,13-17H2,1-2H3/t22?,23-,26-/m0/s1
InChIKeyKMBIGSKAQXOJGS-RGXIATLPSA-N
MW437.56 g/mol
LogP3.86
Rot. Bonds6

About (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

(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 (PubChem CID 170353184) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170353184
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name(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
SMILESCC[C@@]12CN(CCCC(O)c3ccc(F)cc3)CC[C@@H]1N1CC(=O)N(C)c3cccc2c31
InChIInChI=1S/C26H32FN3O2/c1-3-26-17-29(14-5-8-22(31)18-9-11-19(27)12-10-18)15-13-23(26)30-16-24(32)28(2)21-7-4-6-20(26)25(21)30/h4,6-7,9-12,22-23,31H,3,5,8,13-17H2,1-2H3/t22?,23-,26-/m0/s1
InChIKeyKMBIGSKAQXOJGS-RGXIATLPSA-N
XLogP3.86
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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-hydroxybutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289393
1-ethyl-1'-[4-(4-fluorophenyl)-4-hydroxybutyl]spiro[indole-3,4'-piperidine]-2-one
CID 70592105
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
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
(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
(1R)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-fluorophenyl)butan-1-ol;(1S)-4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;4-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]-1-(4-methylphenyl)butan-1-ol;(1S)-1-(4-methylphenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-ol
CID 160810390
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]-2-iodopiperazine-1-carboxamide;hydrochloride
CID 70381815
(3R,4S)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-3-(1-hydroxyethyl)-4-methylpiperidin-4-ol
CID 67740010
1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-ol
CID 4132449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CN(CCCC(O)c3ccc(F)cc3)CC[C@@H]1N1CC(=O)N(C)c3cccc2c31.
What is the InChIKey of (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?
The InChIKey is KMBIGSKAQXOJGS-RGXIATLPSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-3-26-17-29(14-5-8-22(31)18-9-11-19(27)12-10-18)15-13-23(26)30-16-24(32)28(2)21-7-4-6-20(26)25(21)30/h4,6-7,9-12,22-23,31H,3,5,8,13-17H2,1-2H3/t22?,23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170353184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).