3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C22H18BrF3N2O3 — CID 118574061

IUPAC3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1ccc2cc(Br)ccc2c1CN1C(=O)C(N)COc2c1cccc2C(F)(F)F
InChIInChI=1S/C22H18BrF3N2O3/c1-30-19-8-5-12-9-13(23)6-7-14(12)15(19)10-28-18-4-2-3-16(22(24,25)26)20(18)31-11-17(27)21(28)29/h2-9,17H,10-11,27H2,1H3
InChIKeySFNQGXXCVHEWAP-UHFFFAOYSA-N
MW495.30 g/mol
LogP4.88
Rot. Bonds3

About 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 118574061) has the molecular formula C22H18BrF3N2O3 and a molecular weight of 495.30 g/mol. Its IUPAC name is 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID118574061
Molecular FormulaC22H18BrF3N2O3
Molecular Weight495.30 g/mol
Exact Mass494.05
IUPAC Name3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCOc1ccc2cc(Br)ccc2c1CN1C(=O)C(N)COc2c1cccc2C(F)(F)F
InChIInChI=1S/C22H18BrF3N2O3/c1-30-19-8-5-12-9-13(23)6-7-14(12)15(19)10-28-18-4-2-3-16(22(24,25)26)20(18)31-11-17(27)21(28)29/h2-9,17H,10-11,27H2,1H3
InChIKeySFNQGXXCVHEWAP-UHFFFAOYSA-N
XLogP4.88
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-5-[(2-methylnaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90037713
methyl (3S)-3-amino-5-[(2-methoxy-6-methoxycarbonylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 90038049
methyl 5-[[(3S)-3-amino-9-[methyl-[2-(2,2,2-trifluoroacetyl)oxyethyl]carbamoyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-6-methoxynaphthalene-2-carboxylate
CID 90037180
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
5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-3,4-dihydro-2H-1,5-benzoxazepin-3-amine
CID 90037320
tert-butyl N-[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118582214
methyl 5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
CID 118574241
N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(2-hydroxyethylamino)butyl]acetamide
CID 90036848
[(2S)-1-[[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-7-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 90037291
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741207
(3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid;2,2,2-trifluoroacetic acid
CID 73054854
[(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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 118574061) is 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is COc1ccc2cc(Br)ccc2c1CN1C(=O)C(N)COc2c1cccc2C(F)(F)F.
What is the InChIKey of 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is SFNQGXXCVHEWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N2O3/c1-30-19-8-5-12-9-13(23)6-7-14(12)15(19)10-28-18-4-2-3-16(22(24,25)26)20(18)31-11-17(27)21(28)29/h2-9,17H,10-11,27H2,1H3.
What are the key properties of 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 495.30 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-9-(trifluoromethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 118574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).