2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

C28H23ClF2N6O5S — CID 21250504

IUPAC2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C28H22F2N6O5S.ClH/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32;/h2-14H,15H2,1H3,(H3,31,32)(H,37,38);1H
InChIKeyTWZQJOFKNNVIFP-UHFFFAOYSA-N
MW629.05 g/mol
LogP3.61
Rot. Bonds8

About 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (PubChem CID 21250504) has the molecular formula C28H23ClF2N6O5S and a molecular weight of 629.05 g/mol. Its IUPAC name is 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
PubChem CID21250504
Molecular FormulaC28H23ClF2N6O5S
Molecular Weight629.05 g/mol
Exact Mass628.11
IUPAC Name2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C28H22F2N6O5S.ClH/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32;/h2-14H,15H2,1H3,(H3,31,32)(H,37,38);1H
InChIKeyTWZQJOFKNNVIFP-UHFFFAOYSA-N
XLogP3.61
TPSA172.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.05
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (CID 21250504) is 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1.
What is the InChIKey of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
The InChIKey is TWZQJOFKNNVIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O5S.ClH/c1-35-21-12-11-19(36(15-23(37)38)42(40,41)22-6-2-4-16-5-3-13-33-24(16)22)14-20(21)34-25(27(35)39)28(29,30)18-9-7-17(8-10-18)26(31)32;/h2-14H,15H2,1H3,(H3,31,32)(H,37,38);1H.
What are the key properties of 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?
2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 629.05 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-carbamimidoylphenyl)-difluoromethyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 21250504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).