(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

C16H21ClN2O — CID 118759259

IUPAC(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CNCC[C@@H]2N1CCc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O/c17-14-3-1-2-12(10-14)7-9-19-15-6-8-18-11-13(15)4-5-16(19)20/h1-3,10,13,15,18H,4-9,11H2/t13-,15+/m1/s1
InChIKeyRTBAJJIWRDJTNE-HIFRSBDPSA-N
MW292.81 g/mol
LogP2.48
Rot. Bonds3

About (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one

(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 118759259) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID118759259
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CNCC[C@@H]2N1CCc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2O/c17-14-3-1-2-12(10-14)7-9-19-15-6-8-18-11-13(15)4-5-16(19)20/h1-3,10,13,15,18H,4-9,11H2/t13-,15+/m1/s1
InChIKeyRTBAJJIWRDJTNE-HIFRSBDPSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethylsulfanylpropyl)-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 113474138
1-[(3-chlorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-one
CID 115007169
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996
(4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275514
3-[(3-chlorophenyl)methyl]-4-methoxypiperidine
CID 84736905
4-chloro-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168688652
3-[2-(3-chlorophenyl)ethyl]-5-ethylsulfonyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 74503588
(2S)-2-[2-(3-chlorophenyl)ethyl]piperazine
CID 58860729
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
CID 125118018
2-(3-chlorophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119554353
3-[(3-chlorophenyl)methoxy]pyrrolidine;hydrochloride
CID 45075467
4-(aminomethyl)-1-[2-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 71683623

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 118759259) is (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CNCC[C@@H]2N1CCc1cccc(Cl)c1.
What is the InChIKey of (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is RTBAJJIWRDJTNE-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-14-3-1-2-12(10-14)7-9-19-15-6-8-18-11-13(15)4-5-16(19)20/h1-3,10,13,15,18H,4-9,11H2/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 292.81 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[2-(3-chlorophenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 118759259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).