tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C35H31ClFN5O5 — CID 140807007

IUPACtert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C35H31ClFN5O5/c1-35(2,3)46-34(45)20-10-12-22(13-11-20)40-32(43)31-25-7-4-6-23(21-17-38-19-39-18-21)24(25)14-15-42(31)33(44)29-16-28(41-47-29)26-8-5-9-27(36)30(26)37/h4-13,17-19,29,31H,14-16H2,1-3H3,(H,40,43)/t29?,31-/m0/s1
InChIKeyQWWLUXFIKQHOHE-RDFOUATCSA-N
MW656.11 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 140807007) has the molecular formula C35H31ClFN5O5 and a molecular weight of 656.11 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
PubChem CID140807007
Molecular FormulaC35H31ClFN5O5
Molecular Weight656.11 g/mol
Exact Mass655.20
IUPAC Nametert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1
InChIInChI=1S/C35H31ClFN5O5/c1-35(2,3)46-34(45)20-10-12-22(13-11-20)40-32(43)31-25-7-4-6-23(21-17-38-19-39-18-21)24(25)14-15-42(31)33(44)29-16-28(41-47-29)26-8-5-9-27(36)30(26)37/h4-13,17-19,29,31H,14-16H2,1-3H3,(H,40,43)/t29?,31-/m0/s1
InChIKeyQWWLUXFIKQHOHE-RDFOUATCSA-N
XLogP6.15
TPSA123.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.11
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-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 tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 140807007) is tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4cncnc4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3F)=NO2)cc1.
What is the InChIKey of tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
The InChIKey is QWWLUXFIKQHOHE-RDFOUATCSA-N. The full InChI is InChI=1S/C35H31ClFN5O5/c1-35(2,3)46-34(45)20-10-12-22(13-11-20)40-32(43)31-25-7-4-6-23(21-17-38-19-39-18-21)24(25)14-15-42(31)33(44)29-16-28(41-47-29)26-8-5-9-27(36)30(26)37/h4-13,17-19,29,31H,14-16H2,1-3H3,(H,40,43)/t29?,31-/m0/s1.
What are the key properties of tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?
tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 656.11 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S)-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 140807007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).