[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H34FN5O5 — CID 56944367

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H34FN5O5/c1-32(2,3)44-31(42)38-33(4,5)29(41)43-18-22-10-12-23(34)15-24(22)19-11-13-26-25(14-19)27(37-30(35)36-26)28(40)39-16-20-8-6-7-9-21(20)17-39/h6-15H,16-18H2,1-5H3,(H,38,42)(H2,35,36,37)
InChIKeyLLMYPQIZJJREGQ-UHFFFAOYSA-N
MW599.66 g/mol
LogP5.52
Rot. Bonds6

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 56944367) has the molecular formula C33H34FN5O5 and a molecular weight of 599.66 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID56944367
Molecular FormulaC33H34FN5O5
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C33H34FN5O5/c1-32(2,3)44-31(42)38-33(4,5)29(41)43-18-22-10-12-23(34)15-24(22)19-11-13-26-25(14-19)27(37-30(35)36-26)28(40)39-16-20-8-6-7-9-21(20)17-39/h6-15H,16-18H2,1-5H3,(H,38,42)(H2,35,36,37)
InChIKeyLLMYPQIZJJREGQ-UHFFFAOYSA-N
XLogP5.52
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 56944367) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(C)(C)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LLMYPQIZJJREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5/c1-32(2,3)44-31(42)38-33(4,5)29(41)43-18-22-10-12-23(34)15-24(22)19-11-13-26-25(14-19)27(37-30(35)36-26)28(40)39-16-20-8-6-7-9-21(20)17-39/h6-15H,16-18H2,1-5H3,(H,38,42)(H2,35,36,37).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 599.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 56944367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).