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

C30H30F2N6O3 — CID 56943971

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H30F2N6O3/c31-23-12-20(16-41-29(40)25(34)7-3-4-10-33)21(13-24(23)32)17-8-9-26-22(11-17)27(37-30(35)36-26)28(39)38-14-18-5-1-2-6-19(18)15-38/h1-2,5-6,8-9,11-13,25H,3-4,7,10,14-16,33-34H2,(H2,35,36,37)/t25-/m0/s1
InChIKeyTZZLAKXZPRJTIT-VWLOTQADSA-N
MW560.61 g/mol
LogP3.81
Rot. Bonds9

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate (PubChem CID 56943971) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate
PubChem CID56943971
Molecular FormulaC30H30F2N6O3
Molecular Weight560.61 g/mol
Exact Mass560.23
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H30F2N6O3/c31-23-12-20(16-41-29(40)25(34)7-3-4-10-33)21(13-24(23)32)17-8-9-26-22(11-17)27(37-30(35)36-26)28(39)38-14-18-5-1-2-6-19(18)15-38/h1-2,5-6,8-9,11-13,25H,3-4,7,10,14-16,33-34H2,(H2,35,36,37)/t25-/m0/s1
InChIKeyTZZLAKXZPRJTIT-VWLOTQADSA-N
XLogP3.81
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate (CID 56943971) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)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 (2S)-2,6-diaminohexanoate?
The InChIKey is TZZLAKXZPRJTIT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c31-23-12-20(16-41-29(40)25(34)7-3-4-10-33)21(13-24(23)32)17-8-9-26-22(11-17)27(37-30(35)36-26)28(39)38-14-18-5-1-2-6-19(18)15-38/h1-2,5-6,8-9,11-13,25H,3-4,7,10,14-16,33-34H2,(H2,35,36,37)/t25-/m0/s1.
What are the key properties of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate has a molecular weight of 560.61 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 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]-4,5-difluorophenyl]methyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 56943971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).