7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H21NO3 — CID 81330193

IUPAC7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CCC(C(O)c2ccc3c(c2)CCCC(=O)N3)O1
InChIInChI=1S/C16H21NO3/c1-10-5-8-14(20-10)16(19)12-6-7-13-11(9-12)3-2-4-15(18)17-13/h6-7,9-10,14,16,19H,2-5,8H2,1H3,(H,17,18)
InChIKeyIYCBFIPEIQNTMV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.56
Rot. Bonds2

About 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 81330193) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID81330193
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC1CCC(C(O)c2ccc3c(c2)CCCC(=O)N3)O1
InChIInChI=1S/C16H21NO3/c1-10-5-8-14(20-10)16(19)12-6-7-13-11(9-12)3-2-4-15(18)17-13/h6-7,9-10,14,16,19H,2-5,8H2,1H3,(H,17,18)
InChIKeyIYCBFIPEIQNTMV-UHFFFAOYSA-N
XLogP2.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[hydroxy-(5-methyloxolan-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 81329994
6-[cyclooctyl(hydroxy)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 65023228
6-[hydroxy-(2-methylcyclopropyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61087528
7-(2-cyclopentyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61083386
7-(2-cyclobutyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103165412
7-[(1R)-1-aminoethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82759360
7-(2-cyclohexyl-1-hydroxyethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61080673
7-(1-chloro-2-cyclopropylpropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 83148962
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
7-[amino(cyclopentyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342875
7-(1-bromopropyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61098978
7-[bromo-(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61096772

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 81330193) is 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC1CCC(C(O)c2ccc3c(c2)CCCC(=O)N3)O1.
What is the InChIKey of 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IYCBFIPEIQNTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-8-14(20-10)16(19)12-6-7-13-11(9-12)3-2-4-15(18)17-13/h6-7,9-10,14,16,19H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[hydroxy-(5-methyloxolan-2-yl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 81330193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).