(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one

C28H29FN4O3 — CID 169428050

IUPAC(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
SMILESCOCCN1C(=O)[C@H]2CCCN2c2nc(CCc3ccc(CC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C28H29FN4O3/c1-36-16-15-33-24-18-30-26(31-27(24)32-14-2-3-23(32)28(33)35)13-8-19-4-6-20(7-5-19)17-25(34)21-9-11-22(29)12-10-21/h4-7,9-12,18,23H,2-3,8,13-17H2,1H3/t23-/m1/s1
InChIKeyOEIHDFYXWQNEKH-HSZRJFAPSA-N
MW488.56 g/mol
LogP3.79
Rot. Bonds9

About (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one

(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one (PubChem CID 169428050) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
PubChem CID169428050
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
SMILESCOCCN1C(=O)[C@H]2CCCN2c2nc(CCc3ccc(CC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C28H29FN4O3/c1-36-16-15-33-24-18-30-26(31-27(24)32-14-2-3-23(32)28(33)35)13-8-19-4-6-20(7-5-19)17-25(34)21-9-11-22(29)12-10-21/h4-7,9-12,18,23H,2-3,8,13-17H2,1H3/t23-/m1/s1
InChIKeyOEIHDFYXWQNEKH-HSZRJFAPSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one with MolForge

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Related Compounds

N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166645202
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
(6aS)-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 28629864
(2S)-2-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 94616401
(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 159443292
2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 24534154
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
CID 146203424
3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
CID 158475865
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074
(3aR,6aS)-1-[2-(4-fluorophenyl)acetyl]-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458676
(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
CID 167339569

Frequently Asked Questions

What is the IUPAC name of (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one (CID 169428050) is (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one is COCCN1C(=O)[C@H]2CCCN2c2nc(CCc3ccc(CC(=O)c4ccc(F)cc4)cc3)ncc21.
What is the InChIKey of (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The InChIKey is OEIHDFYXWQNEKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-36-16-15-33-24-18-30-26(31-27(24)32-14-2-3-23(32)28(33)35)13-8-19-4-6-20(7-5-19)17-25(34)21-9-11-22(29)12-10-21/h4-7,9-12,18,23H,2-3,8,13-17H2,1H3/t23-/m1/s1.
What are the key properties of (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one has a molecular weight of 488.56 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 169428050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).