(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C20H31N3O — CID 124843845

IUPAC(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCN(C)CCCC1CCN([C@H]2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C20H31N3O/c1-22(2)13-5-6-16-11-14-23(15-12-16)19-10-9-17-7-3-4-8-18(17)21-20(19)24/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeyFHKPXKVNOUHRPG-IBGZPJMESA-N
MW329.49 g/mol
LogP2.99
Rot. Bonds5

About (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 124843845) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID124843845
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCN(C)CCCC1CCN([C@H]2CCc3ccccc3NC2=O)CC1
InChIInChI=1S/C20H31N3O/c1-22(2)13-5-6-16-11-14-23(15-12-16)19-10-9-17-7-3-4-8-18(17)21-20(19)24/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3,(H,21,24)/t19-/m0/s1
InChIKeyFHKPXKVNOUHRPG-IBGZPJMESA-N
XLogP2.99
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124843846
N,N-dimethyl-2-[1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidin-4-yl]acetamide
CID 119048757
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
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-(3-hydroxy-3-propylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313910
4-methyl-1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperidine-4-carbonitrile
CID 103529855
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 124843845) is (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CN(C)CCCC1CCN([C@H]2CCc3ccccc3NC2=O)CC1.
What is the InChIKey of (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is FHKPXKVNOUHRPG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H31N3O/c1-22(2)13-5-6-16-11-14-23(15-12-16)19-10-9-17-7-3-4-8-18(17)21-20(19)24/h3-4,7-8,16,19H,5-6,9-15H2,1-2H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 329.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 124843845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).