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

C23H33FN2O3 — CID 172658099

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCCOc3ccc(F)cc3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H33FN2O3/c1-16(27)25-22-11-18-13-26(9-2-10-28-21-7-5-20(24)6-8-21)14-19(18)12-23(22)29-15-17-3-4-17/h5-8,17-19,22-23H,2-4,9-15H2,1H3,(H,25,27)/t18-,19+,22-,23-/m1/s1
InChIKeyYDAPUYWQRJVEOR-IYRWYFENSA-N
MW404.53 g/mol
LogP3.24
Rot. Bonds9

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

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172658099) has the molecular formula C23H33FN2O3 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172658099
Molecular FormulaC23H33FN2O3
Molecular Weight404.53 g/mol
Exact Mass404.25
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(CCCOc3ccc(F)cc3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H33FN2O3/c1-16(27)25-22-11-18-13-26(9-2-10-28-21-7-5-20(24)6-8-21)14-19(18)12-23(22)29-15-17-3-4-17/h5-8,17-19,22-23H,2-4,9-15H2,1H3,(H,25,27)/t18-,19+,22-,23-/m1/s1
InChIKeyYDAPUYWQRJVEOR-IYRWYFENSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172658099) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(CCCOc3ccc(F)cc3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is YDAPUYWQRJVEOR-IYRWYFENSA-N. The full InChI is InChI=1S/C23H33FN2O3/c1-16(27)25-22-11-18-13-26(9-2-10-28-21-7-5-20(24)6-8-21)14-19(18)12-23(22)29-15-17-3-4-17/h5-8,17-19,22-23H,2-4,9-15H2,1H3,(H,25,27)/t18-,19+,22-,23-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172658099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).