4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C33H31ClF2N4O5 — CID 148891061

IUPAC4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C33H31ClF2N4O5/c1-38-13-15-39(16-14-38)26-4-2-3-22-21(26)11-12-40(31(22)27(41)17-19-5-7-20(8-6-19)33(43)44)32(42)28-18-25(37-45-28)29-24(35)10-9-23(34)30(29)36/h2-10,28,31H,11-18H2,1H3,(H,43,44)
InChIKeyPEXZJXNBTNCTMI-UHFFFAOYSA-N
MW637.08 g/mol
LogP4.50
Rot. Bonds7

About 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 148891061) has the molecular formula C33H31ClF2N4O5 and a molecular weight of 637.08 g/mol. Its IUPAC name is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID148891061
Molecular FormulaC33H31ClF2N4O5
Molecular Weight637.08 g/mol
Exact Mass636.20
IUPAC Name4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C33H31ClF2N4O5/c1-38-13-15-39(16-14-38)26-4-2-3-22-21(26)11-12-40(31(22)27(41)17-19-5-7-20(8-6-19)33(43)44)32(42)28-18-25(37-45-28)29-24(35)10-9-23(34)30(29)36/h2-10,28,31H,11-18H2,1H3,(H,43,44)
InChIKeyPEXZJXNBTNCTMI-UHFFFAOYSA-N
XLogP4.50
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.08
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

US9738655, Example 205
CID 121348800
US11541049, Example 1
CID 139533592
US11541049, Example 2
CID 139550660
US11541049, Example 3
CID 139550661
US11541049, Example 4
CID 139550670
US11541049, Example 5
CID 139550797
US9738655, Example 228
CID 117601520
US9738655, Example 232
CID 117602131
US9738655, Example 227
CID 117602241
US9738655, Example 5
CID 117602560
US9738655, Example 234
CID 117626284
US9738655, Example 233
CID 117626342

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 148891061) is 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4c(F)ccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is PEXZJXNBTNCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N4O5/c1-38-13-15-39(16-14-38)26-4-2-3-22-21(26)11-12-40(31(22)27(41)17-19-5-7-20(8-6-19)33(43)44)32(42)28-18-25(37-45-28)29-24(35)10-9-23(34)30(29)36/h2-10,28,31H,11-18H2,1H3,(H,43,44).
What are the key properties of 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 637.08 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-(3-chloro-2,6-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148891061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).