3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride

C32H29Cl3F4N6O4 — CID 158704488

IUPAC3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride
SMILESC.C.Cl.NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.[N-]=[N+]=NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C15H9ClF2N4O2.C15H11ClF2N2O2.2CH4.ClH/c16-9-5-7(1-3-10(9)17)20-15(23)8-2-4-11(18)13-12(21-22-19)6-24-14(8)13;16-9-5-7(1-3-10(9)17)20-15(21)8-2-4-11(18)13-12(19)6-22-14(8)13;;;/h1-5,12H,6H2,(H,20,23);1-5,12H,6,19H2,(H,20,21);2*1H4;1H
InChIKeyGDOIHCJZTFHXEL-UHFFFAOYSA-N
MW743.97 g/mol
LogP9.57
Rot. Bonds5

About 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride

3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride (PubChem CID 158704488) has the molecular formula C32H29Cl3F4N6O4 and a molecular weight of 743.97 g/mol. Its IUPAC name is 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride
PubChem CID158704488
Molecular FormulaC32H29Cl3F4N6O4
Molecular Weight743.97 g/mol
Exact Mass742.13
IUPAC Name3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride
SMILESC.C.Cl.NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.[N-]=[N+]=NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21
InChIInChI=1S/C15H9ClF2N4O2.C15H11ClF2N2O2.2CH4.ClH/c16-9-5-7(1-3-10(9)17)20-15(23)8-2-4-11(18)13-12(21-22-19)6-24-14(8)13;16-9-5-7(1-3-10(9)17)20-15(21)8-2-4-11(18)13-12(19)6-22-14(8)13;;;/h1-5,12H,6H2,(H,20,23);1-5,12H,6,19H2,(H,20,21);2*1H4;1H
InChIKeyGDOIHCJZTFHXEL-UHFFFAOYSA-N
XLogP9.57
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 134348560
[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamic acid;hydrochloride
CID 134348406
N-(3-chloro-4-fluorophenyl)-3-(cyclopropylsulfonylamino)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 135337993
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
CID 134348459
4-amino-5-fluoro-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348372
methyl N-[(4R)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340231
N-(3-chloro-4-fluorophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699491
[8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluorosulfanyl-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348541
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
[4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]carbamic acid;hydrochloride
CID 170305189
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
2-chloro-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 885992

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride?
The IUPAC name of 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride (CID 158704488) is 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride.
What is the SMILES notation for 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride?
The canonical SMILES for 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride is C.C.Cl.NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.[N-]=[N+]=NC1COc2c(C(=O)Nc3ccc(F)c(Cl)c3)ccc(F)c21.
What is the InChIKey of 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride?
The InChIKey is GDOIHCJZTFHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N4O2.C15H11ClF2N2O2.2CH4.ClH/c16-9-5-7(1-3-10(9)17)20-15(23)8-2-4-11(18)13-12(21-22-19)6-24-14(8)13;16-9-5-7(1-3-10(9)17)20-15(21)8-2-4-11(18)13-12(19)6-22-14(8)13;;;/h1-5,12H,6H2,(H,20,23);1-5,12H,6,19H2,(H,20,21);2*1H4;1H.
What are the key properties of 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride?
3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride has a molecular weight of 743.97 g/mol, XLogP of 9.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;3-azido-N-(3-chloro-4-fluorophenyl)-4-fluoro-2,3-dihydro-1-benzofuran-7-carboxamide;methane;hydrochloride is sourced from PubChem (CID 158704488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).