methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C32H25ClFN5O6 — CID 138752689

IUPACmethyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cnc(=O)[nH]c4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C32H25ClFN5O6/c1-44-31(42)17-8-10-19(11-9-17)37-29(40)28-22-5-2-4-20(18-15-35-32(43)36-16-18)21(22)12-13-39(28)30(41)26-14-25(38-45-26)23-6-3-7-24(33)27(23)34/h2-11,15-16,26,28H,12-14H2,1H3,(H,37,40)(H,35,36,43)/t26-,28-/m1/s1
InChIKeyDNGPLVNRQZAENL-IXCJQBJRSA-N
MW630.03 g/mol
LogP4.27
Rot. Bonds6

About methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 138752689) has the molecular formula C32H25ClFN5O6 and a molecular weight of 630.03 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID138752689
Molecular FormulaC32H25ClFN5O6
Molecular Weight630.03 g/mol
Exact Mass629.15
IUPAC Namemethyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cnc(=O)[nH]c4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C32H25ClFN5O6/c1-44-31(42)17-8-10-19(11-9-17)37-29(40)28-22-5-2-4-20(18-15-35-32(43)36-16-18)21(22)12-13-39(28)30(41)26-14-25(38-45-26)23-6-3-7-24(33)27(23)34/h2-11,15-16,26,28H,12-14H2,1H3,(H,37,40)(H,35,36,43)/t26-,28-/m1/s1
InChIKeyDNGPLVNRQZAENL-IXCJQBJRSA-N
XLogP4.27
TPSA143.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.03
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 138752689) is methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2c3cccc(-c4cnc(=O)[nH]c4)c3CCN2C(=O)[C@H]2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is DNGPLVNRQZAENL-IXCJQBJRSA-N. The full InChI is InChI=1S/C32H25ClFN5O6/c1-44-31(42)17-8-10-19(11-9-17)37-29(40)28-22-5-2-4-20(18-15-35-32(43)36-16-18)21(22)12-13-39(28)30(41)26-14-25(38-45-26)23-6-3-7-24(33)27(23)34/h2-11,15-16,26,28H,12-14H2,1H3,(H,37,40)(H,35,36,43)/t26-,28-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 630.03 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(2-oxo-1H-pyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 138752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).