3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C18H25NO3 — CID 146143908

IUPAC3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(CC1CCC3(CCOC3)O1)CC2
InChIInChI=1S/C18H25NO3/c20-16-2-1-14-4-8-19(9-5-15(14)11-16)12-17-3-6-18(22-17)7-10-21-13-18/h1-2,11,17,20H,3-10,12-13H2
InChIKeyHQUUYQIPZIJVBB-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.13
Rot. Bonds2

About 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 146143908) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID146143908
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESOc1ccc2c(c1)CCN(CC1CCC3(CCOC3)O1)CC2
InChIInChI=1S/C18H25NO3/c20-16-2-1-14-4-8-19(9-5-15(14)11-16)12-17-3-6-18(22-17)7-10-21-13-18/h1-2,11,17,20H,3-10,12-13H2
InChIKeyHQUUYQIPZIJVBB-UHFFFAOYSA-N
XLogP2.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol with MolForge

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Related Compounds

(2S,5S)-7-[(4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124784205
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510
3-[(E)-4-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 166186847
6-(azetidin-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105471652
2-(iodomethyl)-1,7-dioxaspiro[4.4]nonane
CID 130582607
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol
CID 10803828
1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol
CID 105493140
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645999
(2R,5R)-7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375481
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349008
(2R,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124798453
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131654935

Frequently Asked Questions

What is the IUPAC name of 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 146143908) is 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol is Oc1ccc2c(c1)CCN(CC1CCC3(CCOC3)O1)CC2.
What is the InChIKey of 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is HQUUYQIPZIJVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-16-2-1-14-4-8-19(9-5-15(14)11-16)12-17-3-6-18(22-17)7-10-21-13-18/h1-2,11,17,20H,3-10,12-13H2.
What are the key properties of 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 303.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-dioxaspiro[4.4]nonan-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 146143908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).