7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H20FN3O3 — CID 176940660

IUPAC7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1coc(-c2cc(NC(=O)N3CCOc4ccc(F)cc4C3)ccc2C)n1
InChIInChI=1S/C21H20FN3O3/c1-13-3-5-17(10-18(13)20-23-14(2)12-28-20)24-21(26)25-7-8-27-19-6-4-16(22)9-15(19)11-25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,26)
InChIKeyPGHGVNIBWYLNNL-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.52
Rot. Bonds2

About 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 176940660) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID176940660
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1coc(-c2cc(NC(=O)N3CCOc4ccc(F)cc4C3)ccc2C)n1
InChIInChI=1S/C21H20FN3O3/c1-13-3-5-17(10-18(13)20-23-14(2)12-28-20)24-21(26)25-7-8-27-19-6-4-16(22)9-15(19)11-25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,26)
InChIKeyPGHGVNIBWYLNNL-UHFFFAOYSA-N
XLogP4.52
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122087034
(2R,6S)-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
CID 128617710
1-(2,2-difluoroethyl)-1-(2-hydroxyethyl)-3-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]urea
CID 119050745
N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 128753344
(2S)-2-ethyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 176940437
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
(2S)-2-ethyl-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]pyrrolidine-1-carboxamide;molecular hydrogen
CID 176940436
2-hydroxy-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 110016334
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
3-amino-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]propanamide;hydrochloride
CID 119343667
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 176940660) is 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1coc(-c2cc(NC(=O)N3CCOc4ccc(F)cc4C3)ccc2C)n1.
What is the InChIKey of 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is PGHGVNIBWYLNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-13-3-5-17(10-18(13)20-23-14(2)12-28-20)24-21(26)25-7-8-27-19-6-4-16(22)9-15(19)11-25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,26).
What are the key properties of 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 176940660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).