[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate

C30H35ClFN3O6 — CID 167485012

About [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate

[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate (PubChem CID 167485012) has the molecular formula C30H35ClFN3O6 and a molecular weight of 588.08 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate
• PubChem CID: 167485012
• Molecular Formula: C30H35ClFN3O6
• Molecular Weight: 588.08 g/mol
• Exact Mass: 587.22
• IUPAC Name: [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate
• SMILES: CN1CC[C@H](c2c(OC(=O)N(CCF)CC3CCCCN3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
• InChI: InChI=1S/C30H35ClFN3O6/c1-34-12-9-20(24(38)17-34)27-26(41-30(39)35(13-10-32)16-18-6-4-5-11-33-18)15-23(37)28-22(36)14-25(40-29(27)28)19-7-2-3-8-21(19)31/h2-3,7-8,14-15,18,20,24,33,37-38H,4-6,9-13,16-17H2,1H3/t18?,20-,24+/m0/s1
• InChIKey: YOHDIIKFGCEFJM-XYJFARLGSA-N
• XLogP: 4.51
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate?

The IUPAC name of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate (CID 167485012) is [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate.

What is the SMILES notation for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate?

The canonical SMILES for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate is CN1CC[C@H](c2c(OC(=O)N(CCF)CC3CCCCN3)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.

What is the InChIKey of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate?

The InChIKey is YOHDIIKFGCEFJM-XYJFARLGSA-N. The full InChI is InChI=1S/C30H35ClFN3O6/c1-34-12-9-20(24(38)17-34)27-26(41-30(39)35(13-10-32)16-18-6-4-5-11-33-18)15-23(37)28-22(36)14-25(40-29(27)28)19-7-2-3-8-21(19)31/h2-3,7-8,14-15,18,20,24,33,37-38H,4-6,9-13,16-17H2,1H3/t18?,20-,24+/m0/s1.

What are the key properties of [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate?

[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate has a molecular weight of 588.08 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl] N-(2-fluoroethyl)-N-(piperidin-2-ylmethyl)carbamate is sourced from PubChem (CID 167485012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).