(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C17H16INO2 — CID 104628330

IUPAC(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESO=C(c1ccc(I)c(O)c1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H16INO2/c18-15-8-7-13(10-16(15)20)17(21)19-9-3-6-12-4-1-2-5-14(12)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11H2
InChIKeyLRHHGJKQXQXHLU-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.59
Rot. Bonds1

About (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 104628330) has the molecular formula C17H16INO2 and a molecular weight of 393.22 g/mol. Its IUPAC name is (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID104628330
Molecular FormulaC17H16INO2
Molecular Weight393.22 g/mol
Exact Mass393.02
IUPAC Name(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESO=C(c1ccc(I)c(O)c1)N1CCCc2ccccc2C1
InChIInChI=1S/C17H16INO2/c18-15-8-7-13(10-16(15)20)17(21)19-9-3-6-12-4-1-2-5-14(12)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11H2
InChIKeyLRHHGJKQXQXHLU-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
(3-bromo-4-fluorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 103707366
(5-hydroxy-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63861055
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
(6-fluoro-3-pyridinyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63980528
(2-fluoro-6-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 104917485
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628553
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
CID 162637455
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 104628330) is (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is O=C(c1ccc(I)c(O)c1)N1CCCc2ccccc2C1.
What is the InChIKey of (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is LRHHGJKQXQXHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO2/c18-15-8-7-13(10-16(15)20)17(21)19-9-3-6-12-4-1-2-5-14(12)11-19/h1-2,4-5,7-8,10,20H,3,6,9,11H2.
What are the key properties of (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
(3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 393.22 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-iodophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 104628330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).