N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C21H28ClFN2O2 — CID 172674438

IUPACN-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H28ClFN2O2/c1-13(26)24-20-7-16-10-25(9-15-4-5-18(22)19(23)6-15)11-17(16)8-21(20)27-12-14-2-3-14/h4-6,14,16-17,20-21H,2-3,7-12H2,1H3,(H,24,26)/t16-,17+,20-,21-/m1/s1
InChIKeyDKEYXQXYLMMXQQ-HRQSHJORSA-N
MW394.92 g/mol
LogP3.62
Rot. Bonds6

About N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172674438) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172674438
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H28ClFN2O2/c1-13(26)24-20-7-16-10-25(9-15-4-5-18(22)19(23)6-15)11-17(16)8-21(20)27-12-14-2-3-14/h4-6,14,16-17,20-21H,2-3,7-12H2,1H3,(H,24,26)/t16-,17+,20-,21-/m1/s1
InChIKeyDKEYXQXYLMMXQQ-HRQSHJORSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172674438) is N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is DKEYXQXYLMMXQQ-HRQSHJORSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c1-13(26)24-20-7-16-10-25(9-15-4-5-18(22)19(23)6-15)11-17(16)8-21(20)27-12-14-2-3-14/h4-6,14,16-17,20-21H,2-3,7-12H2,1H3,(H,24,26)/t16-,17+,20-,21-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 394.92 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[(4-chloro-3-fluorophenyl)methyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172674438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).