3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one

C20H17FN4O4 — CID 24913037

About 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one

3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one (PubChem CID 24913037) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one.

Molecular Properties

• Compound Name: 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one
• PubChem CID: 24913037
• Molecular Formula: C20H17FN4O4
• Molecular Weight: 396.38 g/mol
• Exact Mass: 396.12
• IUPAC Name: 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one
• SMILES: O=c1c(CN2CCc3nc(C4CC4)ncc3C2)coc2c([N+](=O)[O-])cc(F)cc12
• InChI: InChI=1S/C20H17FN4O4/c21-14-5-15-18(26)13(10-29-19(15)17(6-14)25(27)28)9-24-4-3-16-12(8-24)7-22-20(23-16)11-1-2-11/h5-7,10-11H,1-4,8-9H2
• InChIKey: GGFVTHJDOSQYLN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 102.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.38
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one?

The IUPAC name of 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one (CID 24913037) is 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one.

What is the SMILES notation for 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one?

The canonical SMILES for 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one is O=c1c(CN2CCc3nc(C4CC4)ncc3C2)coc2c([N+](=O)[O-])cc(F)cc12.

What is the InChIKey of 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one?

The InChIKey is GGFVTHJDOSQYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-14-5-15-18(26)13(10-29-19(15)17(6-14)25(27)28)9-24-4-3-16-12(8-24)7-22-20(23-16)11-1-2-11/h5-7,10-11H,1-4,8-9H2.

What are the key properties of 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one?

3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one has a molecular weight of 396.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-6-fluoro-8-nitrochromen-4-one is sourced from PubChem (CID 24913037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).