4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide

C29H28ClF2N3O4 — CID 169319469

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1c2c(cc(N3C[C@@H](c4c(F)cc(OC)cc4F)[C@H](NC(=O)c4ccc(Cl)cc4)C3=O)c1=O)CCCC2
InChIInChI=1S/C29H28ClF2N3O4/c1-3-34-23-7-5-4-6-17(23)12-24(28(34)37)35-15-20(25-21(31)13-19(39-2)14-22(25)32)26(29(35)38)33-27(36)16-8-10-18(30)11-9-16/h8-14,20,26H,3-7,15H2,1-2H3,(H,33,36)/t20-,26-/m0/s1
InChIKeyUELSMMRAKAERMS-FNZWTVRRSA-N
MW556.01 g/mol
LogP4.62
Rot. Bonds6

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319469) has the molecular formula C29H28ClF2N3O4 and a molecular weight of 556.01 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319469
Molecular FormulaC29H28ClF2N3O4
Molecular Weight556.01 g/mol
Exact Mass555.17
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide
SMILESCCn1c2c(cc(N3C[C@@H](c4c(F)cc(OC)cc4F)[C@H](NC(=O)c4ccc(Cl)cc4)C3=O)c1=O)CCCC2
InChIInChI=1S/C29H28ClF2N3O4/c1-3-34-23-7-5-4-6-17(23)12-24(28(34)37)35-15-20(25-21(31)13-19(39-2)14-22(25)32)26(29(35)38)33-27(36)16-8-10-18(30)11-9-16/h8-14,20,26H,3-7,15H2,1-2H3,(H,33,36)/t20-,26-/m0/s1
InChIKeyUELSMMRAKAERMS-FNZWTVRRSA-N
XLogP4.62
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide (CID 169319469) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide is CCn1c2c(cc(N3C[C@@H](c4c(F)cc(OC)cc4F)[C@H](NC(=O)c4ccc(Cl)cc4)C3=O)c1=O)CCCC2.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is UELSMMRAKAERMS-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H28ClF2N3O4/c1-3-34-23-7-5-4-6-17(23)12-24(28(34)37)35-15-20(25-21(31)13-19(39-2)14-22(25)32)26(29(35)38)33-27(36)16-8-10-18(30)11-9-16/h8-14,20,26H,3-7,15H2,1-2H3,(H,33,36)/t20-,26-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 556.01 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).