5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide

C16H18ClNO4 — CID 155990029

IUPAC5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H](O)[C@@H]1O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H18ClNO4/c17-10-5-6-13-9(7-10)8-14(22-13)16(21)18-11-3-1-2-4-12(19)15(11)20/h5-8,11-12,15,19-20H,1-4H2,(H,18,21)/t11-,12+,15+/m0/s1
InChIKeyFJMHARGVWBPRRA-YWPYICTPSA-N
MW323.78 g/mol
LogP2.48
Rot. Bonds2

About 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide

5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide (PubChem CID 155990029) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide
PubChem CID155990029
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H](O)[C@@H]1O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H18ClNO4/c17-10-5-6-13-9(7-10)8-14(22-13)16(21)18-11-3-1-2-4-12(19)15(11)20/h5-8,11-12,15,19-20H,1-4H2,(H,18,21)/t11-,12+,15+/m0/s1
InChIKeyFJMHARGVWBPRRA-YWPYICTPSA-N
XLogP2.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-cyclooctyl-1-benzofuran-2-carboxamide
CID 71662787
5-chloro-N-[(2-hydroxycyclopentyl)methyl]-1-benzofuran-2-carboxamide
CID 111464277
N-(2-hydroxycyclohexyl)-1-benzofuran-2-carboxamide
CID 55064168
5-chloro-N'-(cyclohexanecarbonyl)-1-benzofuran-2-carbohydrazide
CID 9327354
N-[2-(1-benzofuran-2-carbonylamino)cyclohexyl]-1-benzofuran-2-carboxamide
CID 171722189
7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808619
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
5-amino-N-(2-methylcyclopentyl)-1-benzofuran-2-carboxamide
CID 63277574
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
N-(2-aminocyclohexyl)-1-benzofuran-2-carboxamide
CID 61037356
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
5-chloro-N-(2,6-difluorophenyl)-1-benzofuran-2-carboxamide
CID 51217226

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide (CID 155990029) is 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide is O=C(N[C@H]1CCCC[C@@H](O)[C@@H]1O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide?
The InChIKey is FJMHARGVWBPRRA-YWPYICTPSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-10-5-6-13-9(7-10)8-14(22-13)16(21)18-11-3-1-2-4-12(19)15(11)20/h5-8,11-12,15,19-20H,1-4H2,(H,18,21)/t11-,12+,15+/m0/s1.
What are the key properties of 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide?
5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155990029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).