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

C40H47FN6O7 — CID 56943879

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C40H47FN6O7/c1-39(2,3)53-37(50)43-18-10-9-13-32(45-38(51)54-40(4,5)6)35(49)52-23-27-14-16-28(41)20-29(27)24-15-17-31-30(19-24)33(46-36(42)44-31)34(48)47-21-25-11-7-8-12-26(25)22-47/h7-8,11-12,14-17,19-20,32H,9-10,13,18,21-23H2,1-6H3,(H,43,50)(H,45,51)(H2,42,44,46)/t32-/m0/s1
InChIKeyLLUJZCHXPHCEDK-YTTGMZPUSA-N
MW742.85 g/mol
LogP6.81
Rot. Bonds11

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 56943879) has the molecular formula C40H47FN6O7 and a molecular weight of 742.85 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID56943879
Molecular FormulaC40H47FN6O7
Molecular Weight742.85 g/mol
Exact Mass742.35
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C40H47FN6O7/c1-39(2,3)53-37(50)43-18-10-9-13-32(45-38(51)54-40(4,5)6)35(49)52-23-27-14-16-28(41)20-29(27)24-15-17-31-30(19-24)33(46-36(42)44-31)34(48)47-21-25-11-7-8-12-26(25)22-47/h7-8,11-12,14-17,19-20,32H,9-10,13,18,21-23H2,1-6H3,(H,43,50)(H,45,51)(H2,42,44,46)/t32-/m0/s1
InChIKeyLLUJZCHXPHCEDK-YTTGMZPUSA-N
XLogP6.81
TPSA175.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 56943879) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(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 (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is LLUJZCHXPHCEDK-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H47FN6O7/c1-39(2,3)53-37(50)43-18-10-9-13-32(45-38(51)54-40(4,5)6)35(49)52-23-27-14-16-28(41)20-29(27)24-15-17-31-30(19-24)33(46-36(42)44-31)34(48)47-21-25-11-7-8-12-26(25)22-47/h7-8,11-12,14-17,19-20,32H,9-10,13,18,21-23H2,1-6H3,(H,43,50)(H,45,51)(H2,42,44,46)/t32-/m0/s1.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 742.85 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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 (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 56943879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).