(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol

C19H23N3O3 — CID 99775600

IUPAC(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(N2CCCCC[C@@H]2C[C@H](O)c2ccccc2)nc1
InChIInChI=1S/C19H23N3O3/c23-18(15-7-3-1-4-8-15)13-16-9-5-2-6-12-21(16)19-11-10-17(14-20-19)22(24)25/h1,3-4,7-8,10-11,14,16,18,23H,2,5-6,9,12-13H2/t16-,18+/m1/s1
InChIKeyNHRNDQYJRLZPOX-AEFFLSMTSA-N
MW341.41 g/mol
LogP3.86
Rot. Bonds5

About (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol

(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol (PubChem CID 99775600) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol
PubChem CID99775600
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol
SMILESO=[N+]([O-])c1ccc(N2CCCCC[C@@H]2C[C@H](O)c2ccccc2)nc1
InChIInChI=1S/C19H23N3O3/c23-18(15-7-3-1-4-8-15)13-16-9-5-2-6-12-21(16)19-11-10-17(14-20-19)22(24)25/h1,3-4,7-8,10-11,14,16,18,23H,2,5-6,9,12-13H2/t16-,18+/m1/s1
InChIKeyNHRNDQYJRLZPOX-AEFFLSMTSA-N
XLogP3.86
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol
CID 112748409
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
(2R)-4-methyl-1-(5-nitro-2-pyridinyl)-2-phenylpiperazine
CID 95312194
4-methyl-1-(5-nitro-2-pyridinyl)-2-phenylpiperazine
CID 16796445
(3R)-4-(5-nitro-2-pyridinyl)-3-phenylmorpholine
CID 95973208
2-[cyclopropyl-(5-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 75381956
2-[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-2-yl]-1-phenylethanol
CID 133491942

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol (CID 99775600) is (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol is O=[N+]([O-])c1ccc(N2CCCCC[C@@H]2C[C@H](O)c2ccccc2)nc1.
What is the InChIKey of (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol?
The InChIKey is NHRNDQYJRLZPOX-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-18(15-7-3-1-4-8-15)13-16-9-5-2-6-12-21(16)19-11-10-17(14-20-19)22(24)25/h1,3-4,7-8,10-11,14,16,18,23H,2,5-6,9,12-13H2/t16-,18+/m1/s1.
What are the key properties of (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol?
(1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol has a molecular weight of 341.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2R)-1-(5-nitro-2-pyridinyl)azepan-2-yl]-1-phenylethanol is sourced from PubChem (CID 99775600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).