N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C20H18ClFN2O5 — CID 166212166

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 166212166) has the molecular formula C20H18ClFN2O5 and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• PubChem CID: 166212166
• Molecular Formula: C20H18ClFN2O5
• Molecular Weight: 420.82 g/mol
• Exact Mass: 420.09
• IUPAC Name: N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• SMILES: O=C1CC(C(=O)NCC(O)c2cc(Cl)c3c(c2)OCCO3)c2ccc(F)cc2N1
• InChI: InChI=1S/C20H18ClFN2O5/c21-14-5-10(6-17-19(14)29-4-3-28-17)16(25)9-23-20(27)13-8-18(26)24-15-7-11(22)1-2-12(13)15/h1-2,5-7,13,16,25H,3-4,8-9H2,(H,23,27)(H,24,26)
• InChIKey: HKNJUXNRMXXQNO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.82
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?

The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 166212166) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1CC(C(=O)NCC(O)c2cc(Cl)c3c(c2)OCCO3)c2ccc(F)cc2N1.

What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?

The InChIKey is HKNJUXNRMXXQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O5/c21-14-5-10(6-17-19(14)29-4-3-28-17)16(25)9-23-20(27)13-8-18(26)24-15-7-11(22)1-2-12(13)15/h1-2,5-7,13,16,25H,3-4,8-9H2,(H,23,27)(H,24,26).

What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 420.82 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 166212166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).