1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

C38H28ClFN4O3 — CID 160803631

About 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 160803631) has the molecular formula C38H28ClFN4O3 and a molecular weight of 643.12 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 160803631
• Molecular Formula: C38H28ClFN4O3
• Molecular Weight: 643.12 g/mol
• Exact Mass: 642.18
• IUPAC Name: 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cnc3c(-c4cc(O)cc5ccccc45)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1
• InChI: InChI=1S/C38H28ClFN4O3/c1-2-32(47)43-13-11-23(12-14-43)44-20-41-37-36(29-18-25(46)16-22-8-4-6-10-27(22)29)42-35-30(38(37)44)19-31(39)33(34(35)40)28-17-24(45)15-21-7-3-5-9-26(21)28/h2-10,15-20,23,45-46H,1,11-14H2
• InChIKey: SDKCHRYQYVYKIM-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 91.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.12
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 160803631) is 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cnc3c(-c4cc(O)cc5ccccc45)nc4c(F)c(-c5cc(O)cc6ccccc56)c(Cl)cc4c32)CC1.

What is the InChIKey of 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is SDKCHRYQYVYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClFN4O3/c1-2-32(47)43-13-11-23(12-14-43)44-20-41-37-36(29-18-25(46)16-22-8-4-6-10-27(22)29)42-35-30(38(37)44)19-31(39)33(34(35)40)28-17-24(45)15-21-7-3-5-9-26(21)28/h2-10,15-20,23,45-46H,1,11-14H2.

What are the key properties of 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 643.12 g/mol, XLogP of 8.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160803631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).