[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate

C27H23F2N5O3 — CID 56943777

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate
SMILESNCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O3/c28-21-10-18(14-37-24(35)7-8-30)19(11-22(21)29)15-5-6-23-20(9-15)25(33-27(31)32-23)26(36)34-12-16-3-1-2-4-17(16)13-34/h1-6,9-11H,7-8,12-14,30H2,(H2,31,32,33)
InChIKeyCEHZLZOZWMNTHQ-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.71
Rot. Bonds6

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate (PubChem CID 56943777) has the molecular formula C27H23F2N5O3 and a molecular weight of 503.51 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate
PubChem CID56943777
Molecular FormulaC27H23F2N5O3
Molecular Weight503.51 g/mol
Exact Mass503.18
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate
SMILESNCCC(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H23F2N5O3/c28-21-10-18(14-37-24(35)7-8-30)19(11-22(21)29)15-5-6-23-20(9-15)25(33-27(31)32-23)26(36)34-12-16-3-1-2-4-17(16)13-34/h1-6,9-11H,7-8,12-14,30H2,(H2,31,32,33)
InChIKeyCEHZLZOZWMNTHQ-UHFFFAOYSA-N
XLogP3.71
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 3-aminopropanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate (CID 56943777) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate is NCCC(=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 3-aminopropanoate?
The InChIKey is CEHZLZOZWMNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O3/c28-21-10-18(14-37-24(35)7-8-30)19(11-22(21)29)15-5-6-23-20(9-15)25(33-27(31)32-23)26(36)34-12-16-3-1-2-4-17(16)13-34/h1-6,9-11H,7-8,12-14,30H2,(H2,31,32,33).
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl 3-aminopropanoate has a molecular weight of 503.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 3-aminopropanoate is sourced from PubChem (CID 56943777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).