1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one

C21H22FN5O2 — CID 172905971

IUPAC1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N2CC3CC(C2)N3C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C21H22FN5O2/c1-13-6-19(24-12-23-13)25-10-17-8-18(11-25)27(17)21(29)14-7-20(28)26(9-14)16-4-2-15(22)3-5-16/h2-6,12,14,17-18H,7-11H2,1H3
InChIKeyXHWZMTDUJTUCJO-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.77
Rot. Bonds3

About 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one

1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one (PubChem CID 172905971) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one
PubChem CID172905971
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one
SMILESCc1cc(N2CC3CC(C2)N3C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C21H22FN5O2/c1-13-6-19(24-12-23-13)25-10-17-8-18(11-25)27(17)21(29)14-7-20(28)26(9-14)16-4-2-15(22)3-5-16/h2-6,12,14,17-18H,7-11H2,1H3
InChIKeyXHWZMTDUJTUCJO-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 175650582
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
4-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-6-methylpyrimidine
CID 126892964
(3S)-1-(4-fluorophenyl)-N-(4-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 755530
(4S)-4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 41168133
(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6935573
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-(2,6-dimethylmorpholine-4-carbonyl)-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17310611
(3S)-1-(4-fluorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 122290847
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 122343462

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one (CID 172905971) is 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one is Cc1cc(N2CC3CC(C2)N3C(=O)C2CC(=O)N(c3ccc(F)cc3)C2)ncn1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one?
The InChIKey is XHWZMTDUJTUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-6-19(24-12-23-13)25-10-17-8-18(11-25)27(17)21(29)14-7-20(28)26(9-14)16-4-2-15(22)3-5-16/h2-6,12,14,17-18H,7-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one?
1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one has a molecular weight of 395.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[3-(6-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 172905971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).