(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol

C16H15FN2O3 — CID 97261554

IUPAC(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
SMILESO=[N+]([O-])c1ccc(N2CC[C@@H](O)c3ccccc3C2)c(F)c1
InChIInChI=1S/C16H15FN2O3/c17-14-9-12(19(21)22)5-6-15(14)18-8-7-16(20)13-4-2-1-3-11(13)10-18/h1-6,9,16,20H,7-8,10H2/t16-/m1/s1
InChIKeyULKJAIVCWSFKPC-MRXNPFEDSA-N
MW302.31 g/mol
LogP3.18
Rot. Bonds2

About (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol

(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol (PubChem CID 97261554) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol.

Molecular Properties

Compound Name(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
PubChem CID97261554
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
SMILESO=[N+]([O-])c1ccc(N2CC[C@@H](O)c3ccccc3C2)c(F)c1
InChIInChI=1S/C16H15FN2O3/c17-14-9-12(19(21)22)5-6-15(14)18-8-7-16(20)13-4-2-1-3-11(13)10-18/h1-6,9,16,20H,7-8,10H2/t16-/m1/s1
InChIKeyULKJAIVCWSFKPC-MRXNPFEDSA-N
XLogP3.18
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
CID 136530374
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(5R)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261548
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The IUPAC name of (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol (CID 97261554) is (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol.
What is the SMILES notation for (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The canonical SMILES for (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol is O=[N+]([O-])c1ccc(N2CC[C@@H](O)c3ccccc3C2)c(F)c1.
What is the InChIKey of (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
The InChIKey is ULKJAIVCWSFKPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15FN2O3/c17-14-9-12(19(21)22)5-6-15(14)18-8-7-16(20)13-4-2-1-3-11(13)10-18/h1-6,9,16,20H,7-8,10H2/t16-/m1/s1.
What are the key properties of (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol?
(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol has a molecular weight of 302.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol is sourced from PubChem (CID 97261554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).