(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

C14H17NO2 — CID 56956907

IUPAC(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@@H](CO)N12
InChIInChI=1S/C14H17NO2/c16-9-11-6-5-10-3-1-2-4-12(10)13-7-8-14(17)15(11)13/h1-4,11,13,16H,5-9H2/t11-,13+/m0/s1
InChIKeyDILDZLXAPYQTPH-WCQYABFASA-N
MW231.29 g/mol
LogP1.66
Rot. Bonds1

About (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (PubChem CID 56956907) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
PubChem CID56956907
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CC[C@@H](CO)N12
InChIInChI=1S/C14H17NO2/c16-9-11-6-5-10-3-1-2-4-12(10)13-7-8-14(17)15(11)13/h1-4,11,13,16H,5-9H2/t11-,13+/m0/s1
InChIKeyDILDZLXAPYQTPH-WCQYABFASA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4314166
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
CID 56956909
5-(hydroxymethyl)-1-phenylmethoxypyrrolidin-2-one
CID 22592553
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
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CID 102593110
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CID 90463062
1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-oxopyridine-3-carboxylic acid
CID 66610575
2-(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 12522311
1,1-bis[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidin-1-ium-2,5-dione
CID 87920205
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
[1-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidin-4-yl]methanol
CID 110899348

Frequently Asked Questions

What is the IUPAC name of (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The IUPAC name of (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (CID 56956907) is (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.
What is the SMILES notation for (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The canonical SMILES for (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is O=C1CC[C@@H]2c3ccccc3CC[C@@H](CO)N12.
What is the InChIKey of (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The InChIKey is DILDZLXAPYQTPH-WCQYABFASA-N. The full InChI is InChI=1S/C14H17NO2/c16-9-11-6-5-10-3-1-2-4-12(10)13-7-8-14(17)15(11)13/h1-4,11,13,16H,5-9H2/t11-,13+/m0/s1.
What are the key properties of (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
(5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one has a molecular weight of 231.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11bR)-5-(hydroxymethyl)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is sourced from PubChem (CID 56956907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).