(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

C24H28FN3O2 — CID 169306316

IUPAC(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
SMILESCN1C(=O)CN2c3c1cccc3[C@]1(C)CN(CCCOc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C24H28FN3O2/c1-24-16-27(12-4-14-30-18-9-7-17(25)8-10-18)13-11-21(24)28-15-22(29)26(2)20-6-3-5-19(24)23(20)28/h3,5-10,21H,4,11-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyRRRPKYKYMALVLS-URXFXBBRSA-N
MW409.51 g/mol
LogP3.42
Rot. Bonds5

About (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

(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 (PubChem CID 169306316) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169306316
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(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
SMILESCN1C(=O)CN2c3c1cccc3[C@]1(C)CN(CCCOc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C24H28FN3O2/c1-24-16-27(12-4-14-30-18-9-7-17(25)8-10-18)13-11-21(24)28-15-22(29)26(2)20-6-3-5-19(24)23(20)28/h3,5-10,21H,4,11-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyRRRPKYKYMALVLS-URXFXBBRSA-N
XLogP3.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)CN2c3c1cccc3[C@]1(C)CN(CCCOc3ccc(F)cc3)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is RRRPKYKYMALVLS-URXFXBBRSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-24-16-27(12-4-14-30-18-9-7-17(25)8-10-18)13-11-21(24)28-15-22(29)26(2)20-6-3-5-19(24)23(20)28/h3,5-10,21H,4,11-16H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169306316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).