1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone

C23H33FN2O — CID 26342960

IUPAC1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2CC2CCCCC2)C1
InChIInChI=1S/C23H33FN2O/c24-21-11-5-4-9-19(21)15-23(27)26-14-12-22-20(17-26)10-6-13-25(22)16-18-7-2-1-3-8-18/h4-5,9,11,18,20,22H,1-3,6-8,10,12-17H2/t20-,22+/m1/s1
InChIKeyMXSOITHKCHXELD-IRLDBZIGSA-N
MW372.53 g/mol
LogP4.26
Rot. Bonds4

About 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone

1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 26342960) has the molecular formula C23H33FN2O and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
PubChem CID26342960
Molecular FormulaC23H33FN2O
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC Name1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2CC2CCCCC2)C1
InChIInChI=1S/C23H33FN2O/c24-21-11-5-4-9-19(21)15-23(27)26-14-12-22-20(17-26)10-6-13-25(22)16-18-7-2-1-3-8-18/h4-5,9,11,18,20,22H,1-3,6-8,10,12-17H2/t20-,22+/m1/s1
InChIKeyMXSOITHKCHXELD-IRLDBZIGSA-N
XLogP4.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (CID 26342960) is 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2CC2CCCCC2)C1.
What is the InChIKey of 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is MXSOITHKCHXELD-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H33FN2O/c24-21-11-5-4-9-19(21)15-23(27)26-14-12-22-20(17-26)10-6-13-25(22)16-18-7-2-1-3-8-18/h4-5,9,11,18,20,22H,1-3,6-8,10,12-17H2/t20-,22+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 372.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-(cyclohexylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 26342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).