(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

C24H26FN3O2 — CID 130289280

IUPAC(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
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C24H26FN3O2/c1-26-21-5-2-4-18-19-14-27(13-11-20(19)28(24(18)21)15-23(26)30)12-3-6-22(29)16-7-9-17(25)10-8-16/h2,4-5,7-10,19-20H,3,6,11-15H2,1H3/t19-,20-/m0/s1
InChIKeyULYPMCDOUIQKSJ-PMACEKPBSA-N
MW407.49 g/mol
LogP3.44
Rot. Bonds5

About (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

(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 (PubChem CID 130289280) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130289280
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name(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
SMILESCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12
InChIInChI=1S/C24H26FN3O2/c1-26-21-5-2-4-18-19-14-27(13-11-20(19)28(24(18)21)15-23(26)30)12-3-6-22(29)16-7-9-17(25)10-8-16/h2,4-5,7-10,19-20H,3,6,11-15H2,1H3/t19-,20-/m0/s1
InChIKeyULYPMCDOUIQKSJ-PMACEKPBSA-N
XLogP3.44
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is ULYPMCDOUIQKSJ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-26-21-5-2-4-18-19-14-27(13-11-20(19)28(24(18)21)15-23(26)30)12-3-6-22(29)16-7-9-17(25)10-8-16/h2,4-5,7-10,19-20H,3,6,11-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130289280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).