N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C25H25BrFN3O4 — CID 118574328

IUPACN-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2c(F)cccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C25H25BrFN3O4/c1-14(28-2)24(31)29-20-13-34-23-19(27)5-4-6-21(23)30(25(20)32)12-18-17-9-8-16(26)11-15(17)7-10-22(18)33-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyRYQCPRFEDWNNIO-UHFFFAOYSA-N
MW530.39 g/mol
LogP3.77
Rot. Bonds6

About N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118574328) has the molecular formula C25H25BrFN3O4 and a molecular weight of 530.39 g/mol. Its IUPAC name is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118574328
Molecular FormulaC25H25BrFN3O4
Molecular Weight530.39 g/mol
Exact Mass529.10
IUPAC NameN-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1COc2c(F)cccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C25H25BrFN3O4/c1-14(28-2)24(31)29-20-13-34-23-19(27)5-4-6-21(23)30(25(20)32)12-18-17-9-8-16(26)11-15(17)7-10-22(18)33-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyRYQCPRFEDWNNIO-UHFFFAOYSA-N
XLogP3.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-N-[(S)-1-(6-Bromo-2-methoxy-naphthalen-1-ylmethyl)-5-(3-methyl-butyryl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-2-methylamino-propionamide hydrochloride
CID 72711028
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(oxane-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711927
(2S)-N-[(3S)-1-acetyl-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711929
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712560
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72712561
(S)-N-((S)-1-((6-Bromo-2-methoxynaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-2-(methylamino)butanamide trifluoroacetate
CID 72712564
(2S,3S)-2-Amino-N-((S)-1-((6-bromo-2-methoxynaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl)-3-hydroxybutanamide hydrochloride
CID 72712566
(2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(ethylamino)propanamide;hydrochloride
CID 72712768
(S)-N-[(S)-9-(6-Bromo-2-methoxy-naphthalen-1-ylmethyl)-8-oxo-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-7-yl]-2-methylamino-propionamide trifluoroacetate
CID 72712770
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 72712771
(2S)-N-[(3S)-5-[[2-(difluoromethoxy)naphthalen-1-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72712972
Sdccgsbi-0662161.P001
CID 25162937

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of 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) is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1COc2c(F)cccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.
What is the InChIKey of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is RYQCPRFEDWNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFN3O4/c1-14(28-2)24(31)29-20-13-34-23-19(27)5-4-6-21(23)30(25(20)32)12-18-17-9-8-16(26)11-15(17)7-10-22(18)33-3/h4-11,14,20,28H,12-13H2,1-3H3,(H,29,31).
What are the key properties of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 530.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-fluoro-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).