1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C20H21FN4O2 — CID 92549796

About 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92549796) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92549796
• Molecular Formula: C20H21FN4O2
• Molecular Weight: 368.41 g/mol
• Exact Mass: 368.16
• IUPAC Name: 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cccc(F)c4)C3)ncc2C1
• InChI: InChI=1S/C20H21FN4O2/c1-13(26)24-8-6-18-16(12-24)10-22-19(23-18)15-5-7-25(11-15)20(27)14-3-2-4-17(21)9-14/h2-4,9-10,15H,5-8,11-12H2,1H3/t15-/m0/s1
• InChIKey: CHDHQLNJFMISGK-HNNXBMFYSA-N
• XLogP: 2.15
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.41
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92549796) is 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cccc(F)c4)C3)ncc2C1.

What is the InChIKey of 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is CHDHQLNJFMISGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-13(26)24-8-6-18-16(12-24)10-22-19(23-18)15-5-7-25(11-15)20(27)14-3-2-4-17(21)9-14/h2-4,9-10,15H,5-8,11-12H2,1H3/t15-/m0/s1.

What are the key properties of 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 368.41 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92549796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).