5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol

C21H17FN3O+ — CID 7379487

IUPAC5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol
SMILESOc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O/c22-15-8-6-14(7-9-15)21(25-19-5-1-2-12-24-19)20-16-4-3-13-23-17(16)10-11-18(20)26/h1-13,21,26H,(H,24,25)/p+1/t21-/m0/s1
InChIKeyTUGRAKNQRVNNEC-NRFANRHFSA-O
MW346.39 g/mol
LogP4.10
Rot. Bonds4

About 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol

5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol (PubChem CID 7379487) has the molecular formula C21H17FN3O+ and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol.

Molecular Properties

Compound Name5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol
PubChem CID7379487
Molecular FormulaC21H17FN3O+
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol
SMILESOc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O/c22-15-8-6-14(7-9-15)21(25-19-5-1-2-12-24-19)20-16-4-3-13-23-17(16)10-11-18(20)26/h1-13,21,26H,(H,24,25)/p+1/t21-/m0/s1
InChIKeyTUGRAKNQRVNNEC-NRFANRHFSA-O
XLogP4.10
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(R)-(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-6-ol
CID 40714258
5-[(R)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-6-ol
CID 7379855
N-[(S)-(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 6927134
1-(4-fluorophenyl)-N-methyl-1-quinolin-5-ylmethanamine
CID 78917800
7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7484290
[(4-fluorophenyl)-quinolin-4-ylmethyl]hydrazine
CID 105284020
1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
CID 25128840
N-[(S)-(3,4-dichlorophenyl)-(2-methyl-1H-indol-3-yl)methyl]pyridin-1-ium-2-amine
CID 7024570
3-[[(4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]amino]-1H-pyridin-4-one
CID 176729772
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7012634
[(4-fluorophenyl)-quinolin-6-ylmethyl]hydrazine
CID 105192827

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol?
The IUPAC name of 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol (CID 7379487) is 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol.
What is the SMILES notation for 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol?
The canonical SMILES for 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol is Oc1ccc2ncccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(F)cc1.
What is the InChIKey of 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol?
The InChIKey is TUGRAKNQRVNNEC-NRFANRHFSA-O. The full InChI is InChI=1S/C21H16FN3O/c22-15-8-6-14(7-9-15)21(25-19-5-1-2-12-24-19)20-16-4-3-13-23-17(16)10-11-18(20)26/h1-13,21,26H,(H,24,25)/p+1/t21-/m0/s1.
What are the key properties of 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol?
5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol has a molecular weight of 346.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4-fluorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-6-ol is sourced from PubChem (CID 7379487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).