4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide

C20H24ClN3O3 — CID 122455043

IUPAC4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2occc12
InChIInChI=1S/C20H24ClN3O3/c21-17-7-13(19-12(18(17)22)3-6-27-19)20(25)23-8-14-15-9-24(10-16(14)15)11-1-4-26-5-2-11/h3,6-7,11,14-16H,1-2,4-5,8-10,22H2,(H,23,25)
InChIKeyRUFNPPUWOBIDPE-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide

4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide (PubChem CID 122455043) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide
PubChem CID122455043
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2occc12
InChIInChI=1S/C20H24ClN3O3/c21-17-7-13(19-12(18(17)22)3-6-27-19)20(25)23-8-14-15-9-24(10-16(14)15)11-1-4-26-5-2-11/h3,6-7,11,14-16H,1-2,4-5,8-10,22H2,(H,23,25)
InChIKeyRUFNPPUWOBIDPE-UHFFFAOYSA-N
XLogP2.76
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-hydroxy-2-methylpropoxy]-3-hydroxybutanedioic acid
CID 134274258
4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 134274257
4-amino-5-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-benzofuran-7-carboxamide;hydrochloride
CID 23627252
5-amino-6-methyl-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 138636282
2-methylpropyl 4-[[(4-amino-5-chloro-1-benzofuran-7-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 69401231
4-amino-5-chloro-N-[2-[1-(dimethylamino)cyclohexyl]ethyl]-1-benzofuran-7-carboxamide
CID 139719699
5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86272600
5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455059
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162041482
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455152
4-amino-5-chloro-N-[[2-ethyl-3-[(oxan-4-ylamino)methyl]cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 122491424

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide (CID 122455043) is 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide is Nc1c(Cl)cc(C(=O)NCC2C3CN(C4CCOCC4)CC23)c2occc12.
What is the InChIKey of 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide?
The InChIKey is RUFNPPUWOBIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-17-7-13(19-12(18(17)22)3-6-27-19)20(25)23-8-14-15-9-24(10-16(14)15)11-1-4-26-5-2-11/h3,6-7,11,14-16H,1-2,4-5,8-10,22H2,(H,23,25).
What are the key properties of 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide?
4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide has a molecular weight of 389.88 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 122455043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).