8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C29H29Cl2F2N3O3 — CID 118904117

About 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 118904117) has the molecular formula C29H29Cl2F2N3O3 and a molecular weight of 576.47 g/mol. Its IUPAC name is 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 118904117
• Molecular Formula: C29H29Cl2F2N3O3
• Molecular Weight: 576.47 g/mol
• Exact Mass: 575.16
• IUPAC Name: 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• SMILES: COc1ccc(CN2C(=O)CCc3c(NCC4(O)CCN(c5c(F)cc(Cl)cc5F)CC4)ccc(Cl)c32)cc1
• InChI: InChI=1S/C29H29Cl2F2N3O3/c1-39-20-4-2-18(3-5-20)16-36-26(37)9-6-21-25(8-7-22(31)27(21)36)34-17-29(38)10-12-35(13-11-29)28-23(32)14-19(30)15-24(28)33/h2-5,7-8,14-15,34,38H,6,9-13,16-17H2,1H3
• InChIKey: BTJKCQMBILSDJI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 118904117) is 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(NCC4(O)CCN(c5c(F)cc(Cl)cc5F)CC4)ccc(Cl)c32)cc1.

What is the InChIKey of 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The InChIKey is BTJKCQMBILSDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2F2N3O3/c1-39-20-4-2-18(3-5-20)16-36-26(37)9-6-21-25(8-7-22(31)27(21)36)34-17-29(38)10-12-35(13-11-29)28-23(32)14-19(30)15-24(28)33/h2-5,7-8,14-15,34,38H,6,9-13,16-17H2,1H3.

What are the key properties of 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 576.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[[1-(4-chloro-2,6-difluorophenyl)-4-hydroxypiperidin-4-yl]methylamino]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118904117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).