3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one

C22H26N2O — CID 95783533

IUPAC3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN1C(=O)CCN1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C22H26N2O/c1-17-7-6-13-24(17)22(25)12-14-23-15-18-8-2-4-10-20(18)21-11-5-3-9-19(21)16-23/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m0/s1
InChIKeyBDKRPOCMYMEVGJ-KRWDZBQOSA-N
MW334.46 g/mol
LogP4.07
Rot. Bonds3

About 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one

3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 95783533) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
PubChem CID95783533
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1CCCN1C(=O)CCN1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C22H26N2O/c1-17-7-6-13-24(17)22(25)12-14-23-15-18-8-2-4-10-20(18)21-11-5-3-9-19(21)16-23/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m0/s1
InChIKeyBDKRPOCMYMEVGJ-KRWDZBQOSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one (CID 95783533) is 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one is C[C@H]1CCCN1C(=O)CCN1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is BDKRPOCMYMEVGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17-7-6-13-24(17)22(25)12-14-23-15-18-8-2-4-10-20(18)21-11-5-3-9-19(21)16-23/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one?
3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95783533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).