[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride

C20H23ClFN3O2 — CID 154903974

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(-c2ncccc2F)c1)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C20H22FN3O2.ClH/c21-17-5-2-8-23-18(17)14-3-1-4-15(11-14)19(25)24-10-7-20(26)6-9-22-12-16(20)13-24;/h1-5,8,11,16,22,26H,6-7,9-10,12-13H2;1H/t16-,20-;/m0./s1
InChIKeyKWEVTCCDFSKLRI-XXRBRTKDSA-N
MW391.87 g/mol
LogP2.50
Rot. Bonds2

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride (PubChem CID 154903974) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride
PubChem CID154903974
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride
SMILESCl.O=C(c1cccc(-c2ncccc2F)c1)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C20H22FN3O2.ClH/c21-17-5-2-8-23-18(17)14-3-1-4-15(11-14)19(25)24-10-7-20(26)6-9-22-12-16(20)13-24;/h1-5,8,11,16,22,26H,6-7,9-10,12-13H2;1H/t16-,20-;/m0./s1
InChIKeyKWEVTCCDFSKLRI-XXRBRTKDSA-N
XLogP2.50
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone
CID 72850012
5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride
CID 154906155
[3-(2-fluorophenyl)phenyl]-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 131896204
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl)-[4-[2-(dimethylamino)phenyl]phenyl]methanone
CID 156609624
(3R)-N-ethyl-1-[3-(3-methyl-2-pyridinyl)benzoyl]pyrrolidine-3-carboxamide
CID 125178146
N-[1-[3-(3-hydroxy-2-pyridinyl)benzoyl]piperidin-3-yl]acetamide
CID 121494225
ethyl 2-[3-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)phenyl]pyridine-3-carboxylate
CID 119068596
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-(3-pyrimidin-2-ylphenyl)methanone
CID 125155658
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 72923333
[4-(3-fluoro-2-pyridinyl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126425713
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72930864

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride (CID 154903974) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride is Cl.O=C(c1cccc(-c2ncccc2F)c1)N1CC[C@@]2(O)CCNC[C@H]2C1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride?
The InChIKey is KWEVTCCDFSKLRI-XXRBRTKDSA-N. The full InChI is InChI=1S/C20H22FN3O2.ClH/c21-17-5-2-8-23-18(17)14-3-1-4-15(11-14)19(25)24-10-7-20(26)6-9-22-12-16(20)13-24;/h1-5,8,11,16,22,26H,6-7,9-10,12-13H2;1H/t16-,20-;/m0./s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride has a molecular weight of 391.87 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 154903974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).