N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide

C24H24BrN3O4 — CID 123440507

IUPACN-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
InChIInChI=1S/C24H24BrN3O4/c1-26-12-23(29)27-19-14-32-22-9-4-3-8-20(22)28(24(19)30)13-17-15-6-5-7-18(25)16(15)10-11-21(17)31-2/h3-11,19,26H,12-14H2,1-2H3,(H,27,29)
InChIKeyRKGSZNGQXUIVGB-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.24
Rot. Bonds6

About N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide

N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide (PubChem CID 123440507) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide
PubChem CID123440507
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC NameN-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
InChIInChI=1S/C24H24BrN3O4/c1-26-12-23(29)27-19-14-32-22-9-4-3-8-20(22)28(24(19)30)13-17-15-6-5-7-18(25)16(15)10-11-21(17)31-2/h3-11,19,26H,12-14H2,1-2H3,(H,27,29)
InChIKeyRKGSZNGQXUIVGB-UHFFFAOYSA-N
XLogP3.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
methyl 6-methoxy-5-[[3-[2-(methylamino)propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 123305555
N-[1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 118077143
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118574369
methyl 6-methoxy-5-[[(3S)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylate
CID 160885703
(2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077139
N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118077215
N-[8-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-oxo-3,4,5,6-tetrahydro-2H-1,8-benzoxazecin-6-yl]-2-(methylamino)propanamide
CID 123625313
N-[(3S,4S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082381
(2S)-N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-[4-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[[2-(methylamino)acetyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenoxy]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 126489691
(2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 118574208
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 118574328

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide (CID 123440507) is N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide is CNCC(=O)NC1COc2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.
What is the InChIKey of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide?
The InChIKey is RKGSZNGQXUIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-26-12-23(29)27-19-14-32-22-9-4-3-8-20(22)28(24(19)30)13-17-15-6-5-7-18(25)16(15)10-11-21(17)31-2/h3-11,19,26H,12-14H2,1-2H3,(H,27,29).
What are the key properties of N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide?
N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide has a molecular weight of 498.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 123440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).