(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione

C25H26FN3O3 — CID 169306310

IUPAC(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione
SMILESCn1c(=O)c(=O)n2c3c(cccc31)[C@@]1(C)CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]21
InChIInChI=1S/C25H26FN3O3/c1-25-15-28(13-4-7-20(30)16-8-10-17(26)11-9-16)14-12-21(25)29-22-18(25)5-3-6-19(22)27(2)23(31)24(29)32/h3,5-6,8-11,21H,4,7,12-15H2,1-2H3/t21-,25-/m1/s1
InChIKeyAGBVXKXVWZNIJD-PXDATVDWSA-N
MW435.50 g/mol
LogP3.02
Rot. Bonds5

About (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione

(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione (PubChem CID 169306310) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione.

Molecular Properties

Compound Name(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione
PubChem CID169306310
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione
SMILESCn1c(=O)c(=O)n2c3c(cccc31)[C@@]1(C)CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]21
InChIInChI=1S/C25H26FN3O3/c1-25-15-28(13-4-7-20(30)16-8-10-17(26)11-9-16)14-12-21(25)29-22-18(25)5-3-6-19(22)27(2)23(31)24(29)32/h3,5-6,8-11,21H,4,7,12-15H2,1-2H3/t21-,25-/m1/s1
InChIKeyAGBVXKXVWZNIJD-PXDATVDWSA-N
XLogP3.02
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione?
The IUPAC name of (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione (CID 169306310) is (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione.
What is the SMILES notation for (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione?
The canonical SMILES for (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione is Cn1c(=O)c(=O)n2c3c(cccc31)[C@@]1(C)CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]21.
What is the InChIKey of (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione?
The InChIKey is AGBVXKXVWZNIJD-PXDATVDWSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-25-15-28(13-4-7-20(30)16-8-10-17(26)11-9-16)14-12-21(25)29-22-18(25)5-3-6-19(22)27(2)23(31)24(29)32/h3,5-6,8-11,21H,4,7,12-15H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione?
(10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione has a molecular weight of 435.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4,10-dimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-2,3-dione is sourced from PubChem (CID 169306310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).