1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H20N2O5 — CID 90244478

About 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 90244478) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 90244478
• Molecular Formula: C22H20N2O5
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.14
• IUPAC Name: 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2ccc3c(c2)OCCN3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C22H20N2O5/c1-28-21-14(12-2-7-17-18(10-12)29-9-8-23-17)5-6-15-19(21)24(13-3-4-13)11-16(20(15)25)22(26)27/h2,5-7,10-11,13,23H,3-4,8-9H2,1H3,(H,26,27)
• InChIKey: AHINXIMNNSLWKK-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 90244478) is 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(-c2ccc3c(c2)OCCN3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is AHINXIMNNSLWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-21-14(12-2-7-17-18(10-12)29-9-8-23-17)5-6-15-19(21)24(13-3-4-13)11-16(20(15)25)22(26)27/h2,5-7,10-11,13,23H,3-4,8-9H2,1H3,(H,26,27).

What are the key properties of 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 90244478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).