N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

C19H22FNO2 — CID 98690049

IUPACN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2c(F)cccc12
InChIInChI=1S/C19H22FNO2/c1-10-14-4-3-5-16(20)18(14)23-17(10)19(22)21-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,21,22)/t11-,12+,13+,15+/m1/s1
InChIKeyXSHQCIDZIKURRF-OSFYFWSMSA-N
MW315.39 g/mol
LogP4.43
Rot. Bonds3

About N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 98690049) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID98690049
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC NameN-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2c(F)cccc12
InChIInChI=1S/C19H22FNO2/c1-10-14-4-3-5-16(20)18(14)23-17(10)19(22)21-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,21,22)/t11-,12+,13+,15+/m1/s1
InChIKeyXSHQCIDZIKURRF-OSFYFWSMSA-N
XLogP4.43
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 98690049) is N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc2c(F)cccc12.
What is the InChIKey of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is XSHQCIDZIKURRF-OSFYFWSMSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-10-14-4-3-5-16(20)18(14)23-17(10)19(22)21-11(2)15-9-12-6-7-13(15)8-12/h3-5,11-13,15H,6-9H2,1-2H3,(H,21,22)/t11-,12+,13+,15+/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide?
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 98690049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).