[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C37H42F2N6O5 — CID 77194378

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C37H42F2N6O5/c1-37(2,3)50-36(48)42-31(12-8-9-15-44(4)5)34(47)49-21-25-17-28(38)29(39)18-26(25)22-13-14-30-27(16-22)32(43-35(40)41-30)33(46)45-19-23-10-6-7-11-24(23)20-45/h6-7,10-11,13-14,16-18,31H,8-9,12,15,19-21H2,1-5H3,(H,42,48)(H2,40,41,43)
InChIKeySDLXOYJEZAVCMQ-UHFFFAOYSA-N
MW688.78 g/mol
LogP5.98
Rot. Bonds11

About [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 77194378) has the molecular formula C37H42F2N6O5 and a molecular weight of 688.78 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID77194378
Molecular FormulaC37H42F2N6O5
Molecular Weight688.78 g/mol
Exact Mass688.32
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C37H42F2N6O5/c1-37(2,3)50-36(48)42-31(12-8-9-15-44(4)5)34(47)49-21-25-17-28(38)29(39)18-26(25)22-13-14-30-27(16-22)32(43-35(40)41-30)33(46)45-19-23-10-6-7-11-24(23)20-45/h6-7,10-11,13-14,16-18,31H,8-9,12,15,19-21H2,1-5H3,(H,42,48)(H2,40,41,43)
InChIKeySDLXOYJEZAVCMQ-UHFFFAOYSA-N
XLogP5.98
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate 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]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 77194378) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CN(C)CCCCC(NC(=O)OC(C)(C)C)C(=O)OCc1cc(F)c(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]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SDLXOYJEZAVCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F2N6O5/c1-37(2,3)50-36(48)42-31(12-8-9-15-44(4)5)34(47)49-21-25-17-28(38)29(39)18-26(25)22-13-14-30-27(16-22)32(43-35(40)41-30)33(46)45-19-23-10-6-7-11-24(23)20-45/h6-7,10-11,13-14,16-18,31H,8-9,12,15,19-21H2,1-5H3,(H,42,48)(H2,40,41,43).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 688.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 6-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 77194378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).