4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

C19H20ClFN4O3 — CID 158395404

IUPAC4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
SMILESCN1CCCn2c(c3n(c2=O)CCN(C(=O)Cc2ccc(F)c(Cl)c2)C3)C1=O
InChIInChI=1S/C19H20ClFN4O3/c1-22-5-2-6-25-17(18(22)27)15-11-23(7-8-24(15)19(25)28)16(26)10-12-3-4-14(21)13(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyOIFJWWVQYKHIRW-UHFFFAOYSA-N
MW406.85 g/mol
LogP1.50
Rot. Bonds2

About 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione

4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (PubChem CID 158395404) has the molecular formula C19H20ClFN4O3 and a molecular weight of 406.85 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.

Molecular Properties

Compound Name4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
PubChem CID158395404
Molecular FormulaC19H20ClFN4O3
Molecular Weight406.85 g/mol
Exact Mass406.12
IUPAC Name4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione
SMILESCN1CCCn2c(c3n(c2=O)CCN(C(=O)Cc2ccc(F)c(Cl)c2)C3)C1=O
InChIInChI=1S/C19H20ClFN4O3/c1-22-5-2-6-25-17(18(22)27)15-11-23(7-8-24(15)19(25)28)16(26)10-12-3-4-14(21)13(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyOIFJWWVQYKHIRW-UHFFFAOYSA-N
XLogP1.50
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione with MolForge

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
4-[2-(3-fluorophenyl)acetyl]-1-methylpiperazin-2-one
CID 110708115
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazin-2-one
CID 110873659
2-(3-chloro-4-fluorophenyl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56905849
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(3-chloro-4-fluorophenyl)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 56911600
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The IUPAC name of 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione (CID 158395404) is 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione.
What is the SMILES notation for 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The canonical SMILES for 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is CN1CCCn2c(c3n(c2=O)CCN(C(=O)Cc2ccc(F)c(Cl)c2)C3)C1=O.
What is the InChIKey of 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
The InChIKey is OIFJWWVQYKHIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O3/c1-22-5-2-6-25-17(18(22)27)15-11-23(7-8-24(15)19(25)28)16(26)10-12-3-4-14(21)13(20)9-12/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione?
4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione has a molecular weight of 406.85 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-fluorophenyl)acetyl]-13-methyl-4,7,9,13-tetrazatricyclo[7.5.0.02,7]tetradec-1-ene-8,14-dione is sourced from PubChem (CID 158395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).