5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride

C22H23ClFN3O2 — CID 154906155

IUPAC5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2ccc(C(=O)N3CC[C@@]4(O)CCNC[C@H]4C3)cc2)ccc1F
InChIInChI=1S/C22H22FN3O2.ClH/c23-20-6-5-17(11-18(20)12-24)15-1-3-16(4-2-15)21(27)26-10-8-22(28)7-9-25-13-19(22)14-26;/h1-6,11,19,25,28H,7-10,13-14H2;1H/t19-,22-;/m0./s1
InChIKeyFLRIVNJGEBMNLB-CQERKEQDSA-N
MW415.90 g/mol
LogP2.97
Rot. Bonds2

About 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride

5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride (PubChem CID 154906155) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride
PubChem CID154906155
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2ccc(C(=O)N3CC[C@@]4(O)CCNC[C@H]4C3)cc2)ccc1F
InChIInChI=1S/C22H22FN3O2.ClH/c23-20-6-5-17(11-18(20)12-24)15-1-3-16(4-2-15)21(27)26-10-8-22(28)7-9-25-13-19(22)14-26;/h1-6,11,19,25,28H,7-10,13-14H2;1H/t19-,22-;/m0./s1
InChIKeyFLRIVNJGEBMNLB-CQERKEQDSA-N
XLogP2.97
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl)-[4-[2-(dimethylamino)phenyl]phenyl]methanone
CID 156609624
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
3-fluoro-5-[3-(1-hydroxycyclopropyl)piperidine-1-carbonyl]benzonitrile
CID 138382352
4-[(2R,3'S)-4-amino-3',5,8-trifluorospiro[1H-quinoline-2,4'-piperidine]-1'-carbonyl]benzonitrile
CID 66551443
[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
[(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
5-(4-chlorophenyl)-2-fluorobenzonitrile
CID 164513732
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
CID 78945954
1-[3-[4-(2,7-diazaspiro[4.5]decane-7-carbonyl)phenyl]-4-fluorophenyl]ethanone
CID 119063833

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride?
The IUPAC name of 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) is 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride.
What is the SMILES notation for 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride?
The canonical SMILES for 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride is Cl.N#Cc1cc(-c2ccc(C(=O)N3CC[C@@]4(O)CCNC[C@H]4C3)cc2)ccc1F.
What is the InChIKey of 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride?
The InChIKey is FLRIVNJGEBMNLB-CQERKEQDSA-N. The full InChI is InChI=1S/C22H22FN3O2.ClH/c23-20-6-5-17(11-18(20)12-24)15-1-3-16(4-2-15)21(27)26-10-8-22(28)7-9-25-13-19(22)14-26;/h1-6,11,19,25,28H,7-10,13-14H2;1H/t19-,22-;/m0./s1.
What are the key properties of 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride?
5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-carbonyl]phenyl]-2-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 154906155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).