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

C16H21NO3 — CID 114826290

IUPAC(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)N2CCCC(O)c3ccccc32)CO1
InChIInChI=1S/C16H21NO3/c1-11-9-12(10-20-11)16(19)17-8-4-7-15(18)13-5-2-3-6-14(13)17/h2-3,5-6,11-12,15,18H,4,7-10H2,1H3
InChIKeyIAHBVPQOJOJMJQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.27
Rot. Bonds1

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

(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone (PubChem CID 114826290) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
PubChem CID114826290
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)N2CCCC(O)c3ccccc32)CO1
InChIInChI=1S/C16H21NO3/c1-11-9-12(10-20-11)16(19)17-8-4-7-15(18)13-5-2-3-6-14(13)17/h2-3,5-6,11-12,15,18H,4,7-10H2,1H3
InChIKeyIAHBVPQOJOJMJQ-UHFFFAOYSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114824103
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-2-yl)methanone
CID 114337455
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-morpholin-4-ylmethanone
CID 114337465
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 114337478
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(5-methyloxolan-3-yl)methanone
CID 114824255
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-(2-methoxyethoxy)ethanone
CID 104537346
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
CID 114337429
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone (CID 114826290) is (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone is CC1CC(C(=O)N2CCCC(O)c3ccccc32)CO1.
What is the InChIKey of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is IAHBVPQOJOJMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-9-12(10-20-11)16(19)17-8-4-7-15(18)13-5-2-3-6-14(13)17/h2-3,5-6,11-12,15,18H,4,7-10H2,1H3.
What are the key properties of (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone?
(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 114826290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).