1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C28H27Cl2F2N3O2 — CID 110074550

IUPAC1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C28H27Cl2F2N3O2/c1-19(36)35-9-5-8-33(17-20-6-3-2-4-7-20)10-11-34(18-22-14-25(31)26(32)16-27(22)35)28(37)21-12-23(29)15-24(30)13-21/h2-4,6-7,12-16H,5,8-11,17-18H2,1H3
InChIKeyOHTNYCQBVYEPQE-UHFFFAOYSA-N
MW546.45 g/mol
LogP6.17
Rot. Bonds3

About 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 110074550) has the molecular formula C28H27Cl2F2N3O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID110074550
Molecular FormulaC28H27Cl2F2N3O2
Molecular Weight546.45 g/mol
Exact Mass545.14
IUPAC Name1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C28H27Cl2F2N3O2/c1-19(36)35-9-5-8-33(17-20-6-3-2-4-7-20)10-11-34(18-22-14-25(31)26(32)16-27(22)35)28(37)21-12-23(29)15-24(30)13-21/h2-4,6-7,12-16H,5,8-11,17-18H2,1H3
InChIKeyOHTNYCQBVYEPQE-UHFFFAOYSA-N
XLogP6.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
1-[6-benzyl-9-(4-chloro-3-piperidin-1-ylbenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133070551
1-[[3-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 133072117
1-[9-(benzenesulfonyl)-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074604
1-[6-benzyl-13-chloro-9-(4-methyl-3-piperidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133072768
1-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 133070617
1-[6-benzyl-14-chloro-9-(4-ethoxy-3-pyrrolidin-1-ylbenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070024
1-[6-benzyl-14-chloro-9-[4-(5-methyl-1,3,4-oxadiazol-2-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 110063801
1-[6-benzyl-14-chloro-9-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133070083
1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133068798
1-(2-acetyl-6-benzyl-13-chloro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133071045
[6-benzyl-14-chloro-9-(pyridine-3-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-cyclopropylmethanone
CID 133073753

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 110074550) is 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cc(Cl)cc(Cl)c2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is OHTNYCQBVYEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2N3O2/c1-19(36)35-9-5-8-33(17-20-6-3-2-4-7-20)10-11-34(18-22-14-25(31)26(32)16-27(22)35)28(37)21-12-23(29)15-24(30)13-21/h2-4,6-7,12-16H,5,8-11,17-18H2,1H3.
What are the key properties of 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 546.45 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 110074550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).