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

C33H36F2N4O3 — CID 133072117

IUPAC1-[[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
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C33H36F2N4O3/c1-24(40)39-15-7-13-36(21-25-8-3-2-4-9-25)16-17-38(23-28-19-29(34)30(35)20-31(28)39)33(42)27-11-5-10-26(18-27)22-37-14-6-12-32(37)41/h2-5,8-11,18-20H,6-7,12-17,21-23H2,1H3
InChIKeyOAZQORZXAOXAMZ-UHFFFAOYSA-N
MW574.67 g/mol
LogP4.99
Rot. Bonds5

About 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

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 (PubChem CID 133072117) has the molecular formula C33H36F2N4O3 and a molecular weight of 574.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID133072117
Molecular FormulaC33H36F2N4O3
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name1-[[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
SMILESCC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C33H36F2N4O3/c1-24(40)39-15-7-13-36(21-25-8-3-2-4-9-25)16-17-38(23-28-19-29(34)30(35)20-31(28)39)33(42)27-11-5-10-26(18-27)22-37-14-6-12-32(37)41/h2-5,8-11,18-20H,6-7,12-17,21-23H2,1H3
InChIKeyOAZQORZXAOXAMZ-UHFFFAOYSA-N
XLogP4.99
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 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-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
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-[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-(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-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-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
1-[[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 9210040
2-[4-[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperazin-1-yl]-N-phenylacetamide
CID 39155559
1-[[3-(4-benzhydrylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 17453970
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
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is OAZQORZXAOXAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O3/c1-24(40)39-15-7-13-36(21-25-8-3-2-4-9-25)16-17-38(23-28-19-29(34)30(35)20-31(28)39)33(42)27-11-5-10-26(18-27)22-37-14-6-12-32(37)41/h2-5,8-11,18-20H,6-7,12-17,21-23H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 574.67 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133072117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).