N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride

C18H22Cl2N2O4 — CID 172912161

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1cc(Cl)cc2cc(C(=O)N[C@H]3C[C@H]4CNC[C@H]4C[C@@H]3O)oc12.Cl
InChIInChI=1S/C18H21ClN2O4.ClH/c1-24-15-6-12(19)2-9-5-16(25-17(9)15)18(23)21-13-3-10-7-20-8-11(10)4-14(13)22;/h2,5-6,10-11,13-14,20,22H,3-4,7-8H2,1H3,(H,21,23);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyACZAYNSUWVOIFI-BKOKFWBPSA-N
MW401.29 g/mol
LogP2.61
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 172912161) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID172912161
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1cc(Cl)cc2cc(C(=O)N[C@H]3C[C@H]4CNC[C@H]4C[C@@H]3O)oc12.Cl
InChIInChI=1S/C18H21ClN2O4.ClH/c1-24-15-6-12(19)2-9-5-16(25-17(9)15)18(23)21-13-3-10-7-20-8-11(10)4-14(13)22;/h2,5-6,10-11,13-14,20,22H,3-4,7-8H2,1H3,(H,21,23);1H/t10-,11+,13-,14-;/m0./s1
InChIKeyACZAYNSUWVOIFI-BKOKFWBPSA-N
XLogP2.61
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-7-methoxy-1-benzofuran-2-carboxylic acid
CID 2060035
5-chloro-7-methoxy-1-benzofuran-2-carboxylate
CID 2060034
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethoxybenzamide;hydrochloride
CID 172910364
(5-chloro-7-methoxy-1-benzofuran-2-yl)-cyclopentylmethanone
CID 104666651
5-chloro-N-[2-hydroxy-2-(6-oxo-1H-pyridin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 163307290
(5-chloro-7-methoxy-1-benzofuran-2-yl)-(3-chlorophenyl)methanone
CID 104666670
5-chloro-7-methoxy-N-methyl-N-[3-(oxolan-2-yl)propyl]-1-benzofuran-2-carboxamide
CID 118784606
[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-chloro-7-methoxy-1-benzofuran-2-yl)methanone
CID 157014808
N-[2-[[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-dichlorobenzamide;hydrochloride
CID 172910690
(5-chloro-7-methoxy-1-benzofuran-2-yl)-[(4S)-4-(dimethylamino)azepan-1-yl]methanone
CID 95718446
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-7-methoxy-1-benzofuran-2-carboxamide
CID 111696335
(5S)-7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 96580239

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride (CID 172912161) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride is COc1cc(Cl)cc2cc(C(=O)N[C@H]3C[C@H]4CNC[C@H]4C[C@@H]3O)oc12.Cl.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is ACZAYNSUWVOIFI-BKOKFWBPSA-N. The full InChI is InChI=1S/C18H21ClN2O4.ClH/c1-24-15-6-12(19)2-9-5-16(25-17(9)15)18(23)21-13-3-10-7-20-8-11(10)4-14(13)22;/h2,5-6,10-11,13-14,20,22H,3-4,7-8H2,1H3,(H,21,23);1H/t10-,11+,13-,14-;/m0./s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 401.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 172912161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).