11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H17ClFN5O3 — CID 98395558

IUPAC11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C([C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C20H17ClFN5O3/c21-14-8-12(1-2-15(14)22)26-9-11(7-18(26)28)19(29)25-6-4-16-13(10-25)20(30)27-17(24-16)3-5-23-27/h1-3,5,8,11,23H,4,6-7,9-10H2/t11-/m0/s1
InChIKeyODEOXVNHFZYQBB-NSHDSACASA-N
MW429.84 g/mol
LogP1.75
Rot. Bonds2

About 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98395558) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98395558
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C([C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C20H17ClFN5O3/c21-14-8-12(1-2-15(14)22)26-9-11(7-18(26)28)19(29)25-6-4-16-13(10-25)20(30)27-17(24-16)3-5-23-27/h1-3,5,8,11,23H,4,6-7,9-10H2/t11-/m0/s1
InChIKeyODEOXVNHFZYQBB-NSHDSACASA-N
XLogP1.75
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052537
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052644
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
1-(3-chloro-4-fluorophenyl)-4-(2-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17225373
(4S)-1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 7337143
1-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17225425
4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 108727050
11-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183997
1-(4-chloro-3-fluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidin-2-one
CID 154858900

Frequently Asked Questions

What is the IUPAC name of 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98395558) is 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C([C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ODEOXVNHFZYQBB-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-14-8-12(1-2-15(14)22)26-9-11(7-18(26)28)19(29)25-6-4-16-13(10-25)20(30)27-17(24-16)3-5-23-27/h1-3,5,8,11,23H,4,6-7,9-10H2/t11-/m0/s1.
What are the key properties of 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 429.84 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98395558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).