3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

C25H27FN4O2 — CID 123162023

IUPAC3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESCC1(C)C2C(=O)N(Cc3cccc(N4CC(c5cccc(F)c5)CC4=O)c3)C(N)=NC21C
InChIInChI=1S/C25H27FN4O2/c1-24(2)21-22(32)30(23(27)28-25(21,24)3)13-15-6-4-9-19(10-15)29-14-17(12-20(29)31)16-7-5-8-18(26)11-16/h4-11,17,21H,12-14H2,1-3H3,(H2,27,28)
InChIKeyJUJGLWXCPHVQHW-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.42
Rot. Bonds4

About 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one

3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (PubChem CID 123162023) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.

Molecular Properties

Compound Name3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
PubChem CID123162023
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one
SMILESCC1(C)C2C(=O)N(Cc3cccc(N4CC(c5cccc(F)c5)CC4=O)c3)C(N)=NC21C
InChIInChI=1S/C25H27FN4O2/c1-24(2)21-22(32)30(23(27)28-25(21,24)3)13-15-6-4-9-19(10-15)29-14-17(12-20(29)31)16-7-5-8-18(26)11-16/h4-11,17,21H,12-14H2,1-3H3,(H2,27,28)
InChIKeyJUJGLWXCPHVQHW-UHFFFAOYSA-N
XLogP3.42
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one with MolForge

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Related Compounds

2-amino-3-[[3-[4-(3-chlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 78165219
2-amino-3-[[3-[4-(3,5-dichlorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 123165660
2-amino-6-methyl-3-[[3-(3-phenylpyrrolidin-1-yl)phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 123779057
(4R)-4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
CID 26365707
(4R)-4-(3-fluorophenyl)-1-(hydroxymethyl)pyrrolidin-2-one
CID 129391143
1-benzyl-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547224
2-amino-3-[(3-chlorophenyl)methyl]-5-[5-(3-fluorophenyl)-3-oxopentyl]-5-methylimidazol-4-one
CID 58425050
3-[[2-(3-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234161
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
(4R)-4-(1-benzylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 1299421
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936
2-[(3-fluorophenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 11507200

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The IUPAC name of 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one (CID 123162023) is 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one.
What is the SMILES notation for 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The canonical SMILES for 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is CC1(C)C2C(=O)N(Cc3cccc(N4CC(c5cccc(F)c5)CC4=O)c3)C(N)=NC21C.
What is the InChIKey of 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
The InChIKey is JUJGLWXCPHVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-24(2)21-22(32)30(23(27)28-25(21,24)3)13-15-6-4-9-19(10-15)29-14-17(12-20(29)31)16-7-5-8-18(26)11-16/h4-11,17,21H,12-14H2,1-3H3,(H2,27,28).
What are the key properties of 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one?
3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one has a molecular weight of 434.52 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-[4-(3-fluorophenyl)-2-oxopyrrolidin-1-yl]phenyl]methyl]-1,7,7-trimethyl-2,4-diazabicyclo[4.1.0]hept-2-en-5-one is sourced from PubChem (CID 123162023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).