2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide

C28H25F2N5O2 — CID 46701628

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide
SMILESCCN(CC)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H25F2N5O2/c1-3-34(4-2)26(36)20-13-23(30)22(29)12-19(20)16-9-10-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-7-5-6-8-18(17)15-35/h5-13H,3-4,14-15H2,1-2H3,(H2,31,32,33)
InChIKeyLGOJFSDIASKWIM-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.80
Rot. Bonds5

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide (PubChem CID 46701628) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide
PubChem CID46701628
Molecular FormulaC28H25F2N5O2
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide
SMILESCCN(CC)C(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H25F2N5O2/c1-3-34(4-2)26(36)20-13-23(30)22(29)12-19(20)16-9-10-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-7-5-6-8-18(17)15-35/h5-13H,3-4,14-15H2,1-2H3,(H2,31,32,33)
InChIKeyLGOJFSDIASKWIM-UHFFFAOYSA-N
XLogP4.80
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-N,N-diethyl-4,5-difluorobenzamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide (CID 46701628) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide is CCN(CC)C(=O)c1cc(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]-N,N-diethyl-4,5-difluorobenzamide?
The InChIKey is LGOJFSDIASKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-3-34(4-2)26(36)20-13-23(30)22(29)12-19(20)16-9-10-24-21(11-16)25(33-28(31)32-24)27(37)35-14-17-7-5-6-8-18(17)15-35/h5-13H,3-4,14-15H2,1-2H3,(H2,31,32,33).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide has a molecular weight of 501.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N,N-diethyl-4,5-difluorobenzamide is sourced from PubChem (CID 46701628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).