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

C30H31FN6O3 — CID 56943972

IUPAC[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H31FN6O3/c31-22-10-8-21(17-40-29(39)25(33)7-3-4-12-32)23(14-22)18-9-11-26-24(13-18)27(36-30(34)35-26)28(38)37-15-19-5-1-2-6-20(19)16-37/h1-2,5-6,8-11,13-14,25H,3-4,7,12,15-17,32-33H2,(H2,34,35,36)/t25-/m0/s1
InChIKeyUTNBNXOIQHCIBV-VWLOTQADSA-N
MW542.62 g/mol
LogP3.67
Rot. Bonds9

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

[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate (PubChem CID 56943972) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate
PubChem CID56943972
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Name[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCc1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C30H31FN6O3/c31-22-10-8-21(17-40-29(39)25(33)7-3-4-12-32)23(14-22)18-9-11-26-24(13-18)27(36-30(34)35-26)28(38)37-15-19-5-1-2-6-20(19)16-37/h1-2,5-6,8-11,13-14,25H,3-4,7,12,15-17,32-33H2,(H2,34,35,36)/t25-/m0/s1
InChIKeyUTNBNXOIQHCIBV-VWLOTQADSA-N
XLogP3.67
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.67
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-fluorophenyl]methyl (2S)-2,6-diaminohexanoate?
The IUPAC name of [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate (CID 56943972) is [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for [2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)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-diaminohexanoate?
The InChIKey is UTNBNXOIQHCIBV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31FN6O3/c31-22-10-8-21(17-40-29(39)25(33)7-3-4-12-32)23(14-22)18-9-11-26-24(13-18)27(36-30(34)35-26)28(38)37-15-19-5-1-2-6-20(19)16-37/h1-2,5-6,8-11,13-14,25H,3-4,7,12,15-17,32-33H2,(H2,34,35,36)/t25-/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-diaminohexanoate?
[2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-4-fluorophenyl]methyl (2S)-2,6-diaminohexanoate has a molecular weight of 542.62 g/mol, XLogP of 3.67, 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-fluorophenyl]methyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 56943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).