1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione

C22H16FN5O3 — CID 66546484

IUPAC1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1Cc2nccnc2C1
InChIInChI=1S/C22H16FN5O3/c23-16-6-5-13(10-28-19-4-2-1-3-14(19)20(29)26-22(28)31)9-15(16)21(30)27-11-17-18(12-27)25-8-7-24-17/h1-9H,10-12H2,(H,26,29,31)
InChIKeyNWMNOXJQYZQRBJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.82
Rot. Bonds3

About 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione

1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione (PubChem CID 66546484) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
PubChem CID66546484
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
SMILESO=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1Cc2nccnc2C1
InChIInChI=1S/C22H16FN5O3/c23-16-6-5-13(10-28-19-4-2-1-3-14(19)20(29)26-22(28)31)9-15(16)21(30)27-11-17-18(12-27)25-8-7-24-17/h1-9H,10-12H2,(H,26,29,31)
InChIKeyNWMNOXJQYZQRBJ-UHFFFAOYSA-N
XLogP1.82
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

1-[[3-(4-ethoxypiperidine-1-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 66548788
1-[[3-[(3S)-3-ethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 130293181
N-benzyl-5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluorobenzamide
CID 169027603
1-[[3-[(3R)-4-but-2-enyl-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 158745608
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
CID 71556390
1-[[4-chloro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 66546105
1-[[2,4-difluoro-5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 135260228
ethane;1-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methyl]quinazoline-2,4-dione
CID 145007728
5-fluoro-1-[[4-phosphanyl-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione
CID 155358471
1-[[4-fluoro-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-dione
CID 71556016
1-[[2-chloro-5-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
CID 135260244

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione (CID 66546484) is 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione is O=C(c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F)N1Cc2nccnc2C1.
What is the InChIKey of 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione?
The InChIKey is NWMNOXJQYZQRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c23-16-6-5-13(10-28-19-4-2-1-3-14(19)20(29)26-22(28)31)9-15(16)21(30)27-11-17-18(12-27)25-8-7-24-17/h1-9H,10-12H2,(H,26,29,31).
What are the key properties of 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione?
1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione has a molecular weight of 417.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-fluorophenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 66546484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).