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

C21H23FN2O2 — CID 72850012

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C21H23FN2O2/c22-19-6-2-4-16(12-19)15-3-1-5-17(11-15)20(25)24-10-8-21(26)7-9-23-13-18(21)14-24/h1-6,11-12,18,23,26H,7-10,13-14H2/t18-,21-/m0/s1
InChIKeyQSTIKFHJKOXRDA-RXVVDRJESA-N
MW354.43 g/mol
LogP2.68
Rot. Bonds2

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

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone (PubChem CID 72850012) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 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-fluorophenyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone
PubChem CID72850012
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone
SMILESO=C(c1cccc(-c2cccc(F)c2)c1)N1CC[C@@]2(O)CCNC[C@H]2C1
InChIInChI=1S/C21H23FN2O2/c22-19-6-2-4-16(12-19)15-3-1-5-17(11-15)20(25)24-10-8-21(26)7-9-23-13-18(21)14-24/h1-6,11-12,18,23,26H,7-10,13-14H2/t18-,21-/m0/s1
InChIKeyQSTIKFHJKOXRDA-RXVVDRJESA-N
XLogP2.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone 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-fluoro-2-pyridinyl)phenyl]methanone;hydrochloride
CID 154903974
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-(3-fluorophenyl)phenyl]-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146043610
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl)-[4-[2-(dimethylamino)phenyl]phenyl]methanone
CID 156609624
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[3-(3-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methanone
CID 70712511
[3-(4-fluorophenyl)phenyl]-[(3S,4S)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methanone
CID 133111598
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[3-(4-fluorophenyl)phenyl]methanone
CID 118779614
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910

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-fluorophenyl)phenyl]methanone?
The IUPAC name of [(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) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone.
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-fluorophenyl)phenyl]methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone is O=C(c1cccc(-c2cccc(F)c2)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-fluorophenyl)phenyl]methanone?
The InChIKey is QSTIKFHJKOXRDA-RXVVDRJESA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-19-6-2-4-16(12-19)15-3-1-5-17(11-15)20(25)24-10-8-21(26)7-9-23-13-18(21)14-24/h1-6,11-12,18,23,26H,7-10,13-14H2/t18-,21-/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-fluorophenyl)phenyl]methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridin-2-yl]-[3-(3-fluorophenyl)phenyl]methanone has a molecular weight of 354.43 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-fluorophenyl)phenyl]methanone is sourced from PubChem (CID 72850012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).