9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

C31H32ClF2N5O4 — CID 156809297

About 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one

9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (PubChem CID 156809297) has the molecular formula C31H32ClF2N5O4 and a molecular weight of 612.08 g/mol. Its IUPAC name is 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

Molecular Properties

• Compound Name: 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• PubChem CID: 156809297
• Molecular Formula: C31H32ClF2N5O4
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.21
• IUPAC Name: 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one
• SMILES: C=CC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)NC2=O
• InChI: InChI=1S/C31H32ClF2N5O4/c1-2-22(41)39-13-9-31(10-14-39)30(42)36-28-27(37-31)18-17-19(32)23(24-20(33)7-6-8-21(24)40)25(34)26(18)35-29(28)43-16-15-38-11-4-3-5-12-38/h2,6-8,17,37,40H,1,3-5,9-16H2,(H,36,42)
• InChIKey: MFQNYLBOWDHMBY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The IUPAC name of 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one (CID 156809297) is 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one.

What is the SMILES notation for 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The canonical SMILES for 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is C=CC(=O)N1CCC2(CC1)Nc1c(c(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc13)NC2=O.

What is the InChIKey of 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

The InChIKey is MFQNYLBOWDHMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N5O4/c1-2-22(41)39-13-9-31(10-14-39)30(42)36-28-27(37-31)18-17-19(32)23(24-20(33)7-6-8-21(24)40)25(34)26(18)35-29(28)43-16-15-38-11-4-3-5-12-38/h2,6-8,17,37,40H,1,3-5,9-16H2,(H,36,42).

What are the key properties of 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one?

9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one has a molecular weight of 612.08 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-7-fluoro-8-(2-fluoro-6-hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)-1'-prop-2-enoylspiro[1,4-dihydropyrazino[2,3-c]quinoline-2,4'-piperidine]-3-one is sourced from PubChem (CID 156809297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).