4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

C21H25FN4O2 — CID 92573117

IUPAC4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCc2nc([C@@H]3CCNC3)ncc2C1
InChIInChI=1S/C21H25FN4O2/c22-17-4-1-2-5-19(17)28-11-3-6-20(27)26-10-8-18-16(14-26)13-24-21(25-18)15-7-9-23-12-15/h1-2,4-5,13,15,23H,3,6-12,14H2/t15-/m1/s1
InChIKeyUBPCHYYNDLGBGZ-OAHLLOKOSA-N
MW384.46 g/mol
LogP2.44
Rot. Bonds6

About 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one

4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (PubChem CID 92573117) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
PubChem CID92573117
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1F)N1CCc2nc([C@@H]3CCNC3)ncc2C1
InChIInChI=1S/C21H25FN4O2/c22-17-4-1-2-5-19(17)28-11-3-6-20(27)26-10-8-18-16(14-26)13-24-21(25-18)15-7-9-23-12-15/h1-2,4-5,13,15,23H,3,6-12,14H2/t15-/m1/s1
InChIKeyUBPCHYYNDLGBGZ-OAHLLOKOSA-N
XLogP2.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92601648
2-(4-fluorophenyl)-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110241630
3-(2-fluorophenyl)-1-(2-piperidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 110241397
2-phenoxy-1-(2-pyrrolidin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 110243598
2-(2-fluorophenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92572516
2-phenoxy-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92575358
2-phenoxy-1-[2-[(3S)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92575359
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92571842
phenyl-(2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 92574070
2-(3,4-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92597870
[4-(ethoxymethyl)phenyl]-[2-[(3S)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 95850714
2-(2,5-dimethoxyphenyl)-1-[2-[(3R)-piperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92594562

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The IUPAC name of 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one (CID 92573117) is 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one.
What is the SMILES notation for 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The canonical SMILES for 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is O=C(CCCOc1ccccc1F)N1CCc2nc([C@@H]3CCNC3)ncc2C1.
What is the InChIKey of 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
The InChIKey is UBPCHYYNDLGBGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-17-4-1-2-5-19(17)28-11-3-6-20(27)26-10-8-18-16(14-26)13-24-21(25-18)15-7-9-23-12-15/h1-2,4-5,13,15,23H,3,6-12,14H2/t15-/m1/s1.
What are the key properties of 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one?
4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one has a molecular weight of 384.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-1-[2-[(3R)-pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one is sourced from PubChem (CID 92573117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).