(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C26H33N3O3 — CID 134238888

IUPAC(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3c2CCCC3)C1=O
InChIInChI=1S/C26H33N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h5,7,9,11,13,15,17,22,27H,4,6,8,10,12,14,16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1
InChIKeyCUCRCBZAXMOCQF-LBOXEOMUSA-N
MW435.57 g/mol
LogP3.15
Rot. Bonds6

About (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134238888) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID134238888
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3c2CCCC3)C1=O
InChIInChI=1S/C26H33N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h5,7,9,11,13,15,17,22,27H,4,6,8,10,12,14,16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1
InChIKeyCUCRCBZAXMOCQF-LBOXEOMUSA-N
XLogP3.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

N-[(3S)-1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227435
(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948909
N-[(3S)-1-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227402
N-[(3S)-1-[(5-iodo-2-methoxyphenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227440
N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118555836
N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 123782555
N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 118555890
N-[(3S)-1-[(3-methoxy-1,8-naphthyridin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227480
N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227482
(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712339
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72950157
(2S)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72950822

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134238888) is (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3c2CCCC3)C1=O.
What is the InChIKey of (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is CUCRCBZAXMOCQF-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h5,7,9,11,13,15,17,22,27H,4,6,8,10,12,14,16H2,1-3H3,(H,28,30)/t17-,22?/m0/s1.
What are the key properties of (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 435.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134238888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).