7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C19H20FN5O3S — CID 91495941

About 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 91495941) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
• PubChem CID: 91495941
• Molecular Formula: C19H20FN5O3S
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.13
• IUPAC Name: 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
• SMILES: CONC1=CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1CN
• InChI: InChI=1S/C19H20FN5O3S/c1-28-22-13-8-24(7-9(13)6-21)15-5-14-11(4-12(15)20)17(26)16-18(27)23-29-19(16)25(14)10-2-3-10/h4-5,8-10,22H,2-3,6-7,21H2,1H3,(H,23,27)
• InChIKey: JURUQJSYHXKBDN-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 105.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?

The IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 91495941) is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

What is the SMILES notation for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?

The canonical SMILES for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is CONC1=CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1CN.

What is the InChIKey of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?

The InChIKey is JURUQJSYHXKBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-28-22-13-8-24(7-9(13)6-21)15-5-14-11(4-12(15)20)17(26)16-18(27)23-29-19(16)25(14)10-2-3-10/h4-5,8-10,22H,2-3,6-7,21H2,1H3,(H,23,27).

What are the key properties of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?

7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 417.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 91495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).