N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide

C21H23N3O2 — CID 129434620

IUPACN-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN([C@@H]2CCc3ccccc3NC2=O)C1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20(16-7-2-1-3-8-16)22-17-12-13-24(14-17)19-11-10-15-6-4-5-9-18(15)23-21(19)26/h1-9,17,19H,10-14H2,(H,22,25)(H,23,26)/t17-,19-/m1/s1
InChIKeyKLBOFHCZJPKSEK-IEBWSBKVSA-N
MW349.43 g/mol
LogP2.44
Rot. Bonds3

About N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide

N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 129434620) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID129434620
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN([C@@H]2CCc3ccccc3NC2=O)C1)c1ccccc1
InChIInChI=1S/C21H23N3O2/c25-20(16-7-2-1-3-8-16)22-17-12-13-24(14-17)19-11-10-15-6-4-5-9-18(15)23-21(19)26/h1-9,17,19H,10-14H2,(H,22,25)(H,23,26)/t17-,19-/m1/s1
InChIKeyKLBOFHCZJPKSEK-IEBWSBKVSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139008558
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 139008585
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide (CID 129434620) is N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCN([C@@H]2CCc3ccccc3NC2=O)C1)c1ccccc1.
What is the InChIKey of N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is KLBOFHCZJPKSEK-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-20(16-7-2-1-3-8-16)22-17-12-13-24(14-17)19-11-10-15-6-4-5-9-18(15)23-21(19)26/h1-9,17,19H,10-14H2,(H,22,25)(H,23,26)/t17-,19-/m1/s1.
What are the key properties of N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide?
N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 129434620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).