4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C32H31ClFN5O5 — CID 121348822

IUPAC4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C32H31ClFN5O5/c1-37-14-16-38(17-15-37)26-7-3-4-22-21(26)12-13-39(29(22)30(40)35-20-10-8-19(9-11-20)32(42)43)31(41)27-18-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,27,29H,12-18H2,1H3,(H,35,40)(H,42,43)
InChIKeyVBRLSZRSHQMRBW-UHFFFAOYSA-N
MW620.08 g/mol
LogP4.19
Rot. Bonds6

About 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348822) has the molecular formula C32H31ClFN5O5 and a molecular weight of 620.08 g/mol. Its IUPAC name is 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID121348822
Molecular FormulaC32H31ClFN5O5
Molecular Weight620.08 g/mol
Exact Mass619.20
IUPAC Name4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESCN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C32H31ClFN5O5/c1-37-14-16-38(17-15-37)26-7-3-4-22-21(26)12-13-39(29(22)30(40)35-20-10-8-19(9-11-20)32(42)43)31(41)27-18-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,27,29H,12-18H2,1H3,(H,35,40)(H,42,43)
InChIKeyVBRLSZRSHQMRBW-UHFFFAOYSA-N
XLogP4.19
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.08
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348822) is 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is VBRLSZRSHQMRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O5/c1-37-14-16-38(17-15-37)26-7-3-4-22-21(26)12-13-39(29(22)30(40)35-20-10-8-19(9-11-20)32(42)43)31(41)27-18-25(36-44-27)23-5-2-6-24(33)28(23)34/h2-11,27,29H,12-18H2,1H3,(H,35,40)(H,42,43).
What are the key properties of 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 620.08 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).