(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H29N3O3 — CID 133111244

IUPAC(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C21H29N3O3/c1-2-9-24-18-8-7-17(21(24)26)13-23(14-18)20(25)15-22-10-11-27-19-6-4-3-5-16(19)12-22/h3-6,17-18H,2,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyZSBOSEYFYQHMRE-MSOLQXFVSA-N
MW371.48 g/mol
LogP1.74
Rot. Bonds4

About (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133111244) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133111244
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C21H29N3O3/c1-2-9-24-18-8-7-17(21(24)26)13-23(14-18)20(25)15-22-10-11-27-19-6-4-3-5-16(19)12-22/h3-6,17-18H,2,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyZSBOSEYFYQHMRE-MSOLQXFVSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-oxo-2-[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 72919153
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]ethanone
CID 135113258
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56882757
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-[(2-fluorophenyl)methoxy]azetidin-1-yl]ethanone
CID 118780145
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 97437450
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55829818
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133111244) is (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CN1CCOc3ccccc3C1)C2.
What is the InChIKey of (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is ZSBOSEYFYQHMRE-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-9-24-18-8-7-17(21(24)26)13-23(14-18)20(25)15-22-10-11-27-19-6-4-3-5-16(19)12-22/h3-6,17-18H,2,7-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 371.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133111244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).