7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one

C17H24N2O — CID 19803802

IUPAC7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one
SMILESCC1=CC2=CCN(CC3CCNC3)C(=O)CC2C=C1C
InChIInChI=1S/C17H24N2O/c1-12-7-15-4-6-19(11-14-3-5-18-10-14)17(20)9-16(15)8-13(12)2/h4,7-8,14,16,18H,3,5-6,9-11H2,1-2H3
InChIKeyZSRQMBIKRJHYLM-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.28
Rot. Bonds2

About 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one

7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one (PubChem CID 19803802) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one
PubChem CID19803802
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one
SMILESCC1=CC2=CCN(CC3CCNC3)C(=O)CC2C=C1C
InChIInChI=1S/C17H24N2O/c1-12-7-15-4-6-19(11-14-3-5-18-10-14)17(20)9-16(15)8-13(12)2/h4,7-8,14,16,18H,3,5-6,9-11H2,1-2H3
InChIKeyZSRQMBIKRJHYLM-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one (CID 19803802) is 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one is CC1=CC2=CCN(CC3CCNC3)C(=O)CC2C=C1C.
What is the InChIKey of 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one?
The InChIKey is ZSRQMBIKRJHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-7-15-4-6-19(11-14-3-5-18-10-14)17(20)9-16(15)8-13(12)2/h4,7-8,14,16,18H,3,5-6,9-11H2,1-2H3.
What are the key properties of 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one?
7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one has a molecular weight of 272.39 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(pyrrolidin-3-ylmethyl)-4,9a-dihydro-1H-3-benzazepin-2-one is sourced from PubChem (CID 19803802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).