8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline

C23H25FN4O5S — CID 71148112

IUPAC8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline
SMILESO=C(N[C@@H](CCCCNS(=O)O)C(=O)Nc1cccc2cccnc12)OCc1ccc(F)cc1
InChIInChI=1S/C23H25FN4O5S/c24-18-11-9-16(10-12-18)15-33-23(30)28-20(7-1-2-14-26-34(31)32)22(29)27-19-8-3-5-17-6-4-13-25-21(17)19/h3-6,8-13,20,26H,1-2,7,14-15H2,(H,27,29)(H,28,30)(H,31,32)/t20-/m0/s1
InChIKeyWGRBYZIUJFPUPJ-FQEVSTJZSA-N
MW488.54 g/mol
LogP3.50
Rot. Bonds11

About 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline

8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline (PubChem CID 71148112) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline.

Molecular Properties

Compound Name8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline
PubChem CID71148112
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline
SMILESO=C(N[C@@H](CCCCNS(=O)O)C(=O)Nc1cccc2cccnc12)OCc1ccc(F)cc1
InChIInChI=1S/C23H25FN4O5S/c24-18-11-9-16(10-12-18)15-33-23(30)28-20(7-1-2-14-26-34(31)32)22(29)27-19-8-3-5-17-6-4-13-25-21(17)19/h3-6,8-13,20,26H,1-2,7,14-15H2,(H,27,29)(H,28,30)(H,31,32)/t20-/m0/s1
InChIKeyWGRBYZIUJFPUPJ-FQEVSTJZSA-N
XLogP3.50
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline with MolForge

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Related Compounds

tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 71148114
benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 11953063
butyl N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 69446621
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 143299225
N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]quinoline-8-carboxamide
CID 59028912
N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide
CID 69451737
benzyl N-[1-[(5-carbamoyl-2H-triazol-4-yl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10625863
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 69407277
2-(4-fluorophenoxy)-N-quinolin-8-ylacetamide
CID 17443973

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline?
The IUPAC name of 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline (CID 71148112) is 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline.
What is the SMILES notation for 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline?
The canonical SMILES for 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline is O=C(N[C@@H](CCCCNS(=O)O)C(=O)Nc1cccc2cccnc12)OCc1ccc(F)cc1.
What is the InChIKey of 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline?
The InChIKey is WGRBYZIUJFPUPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c24-18-11-9-16(10-12-18)15-33-23(30)28-20(7-1-2-14-26-34(31)32)22(29)27-19-8-3-5-17-6-4-13-25-21(17)19/h3-6,8-13,20,26H,1-2,7,14-15H2,(H,27,29)(H,28,30)(H,31,32)/t20-/m0/s1.
What are the key properties of 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline?
8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline has a molecular weight of 488.54 g/mol, XLogP of 3.50, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline is sourced from PubChem (CID 71148112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).