N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C20H23FN2O5 — CID 129487269

IUPACN-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cc(F)c([C@@H](C)NC(=O)N2CCOc3cc(O)ccc3C2)cc1OC
InChIInChI=1S/C20H23FN2O5/c1-12(15-9-18(26-2)19(27-3)10-16(15)21)22-20(25)23-6-7-28-17-8-14(24)5-4-13(17)11-23/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyYMVYBTKTGPHYQF-GFCCVEGCSA-N
MW390.41 g/mol
LogP3.21
Rot. Bonds4

About N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 129487269) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID129487269
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1cc(F)c([C@@H](C)NC(=O)N2CCOc3cc(O)ccc3C2)cc1OC
InChIInChI=1S/C20H23FN2O5/c1-12(15-9-18(26-2)19(27-3)10-16(15)21)22-20(25)23-6-7-28-17-8-14(24)5-4-13(17)11-23/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,22,25)/t12-/m1/s1
InChIKeyYMVYBTKTGPHYQF-GFCCVEGCSA-N
XLogP3.21
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide 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

1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002189
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
CID 122018132
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000638
5-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]carbamoyl]furan-2-carboxylic acid
CID 129466504
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000224
N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119324647
2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 97334210
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119324657
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126430087

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 129487269) is N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1cc(F)c([C@@H](C)NC(=O)N2CCOc3cc(O)ccc3C2)cc1OC.
What is the InChIKey of N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is YMVYBTKTGPHYQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-12(15-9-18(26-2)19(27-3)10-16(15)21)22-20(25)23-6-7-28-17-8-14(24)5-4-13(17)11-23/h4-5,8-10,12,24H,6-7,11H2,1-3H3,(H,22,25)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 129487269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).