3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide

C25H20FN3O3 — CID 171777017

IUPAC3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)COc2ccccc21
InChIInChI=1S/C25H20FN3O3/c1-29-22-7-2-3-8-23(22)32-14-21(25(29)31)28-24(30)16-9-10-20-18(12-16)19(13-27-20)15-5-4-6-17(26)11-15/h2-13,21,27H,14H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyGYPQZJJPJILJQP-NRFANRHFSA-N
MW429.45 g/mol
LogP4.13
Rot. Bonds3

About 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide

3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide (PubChem CID 171777017) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide
PubChem CID171777017
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)COc2ccccc21
InChIInChI=1S/C25H20FN3O3/c1-29-22-7-2-3-8-23(22)32-14-21(25(29)31)28-24(30)16-9-10-20-18(12-16)19(13-27-20)15-5-4-6-17(26)11-15/h2-13,21,27H,14H2,1H3,(H,28,30)/t21-/m0/s1
InChIKeyGYPQZJJPJILJQP-NRFANRHFSA-N
XLogP4.13
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(1,3-benzoxazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507819
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 10054314
5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10071413
N-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)-1H-indole-2-carboxamide
CID 10454026
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11165673
8-Fluoro-3-{[3-(5-fluoro-1H-indol-3-yl)propyl](propyl)amino}-N-methylchromane-5-carboxamide
CID 25138907
3-{[3-(5-Fluoro-1H-indol-3-yl)propyl](propyl)amino}chromane-5-carboxamide
CID 44589076
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 58723795
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 58723865
2-(1H-indol-3-yl)-2-oxo-N-(2-phenoxyethyl)acetamide
CID 2227674
3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide (CID 171777017) is 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)COc2ccccc21.
What is the InChIKey of 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide?
The InChIKey is GYPQZJJPJILJQP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-29-22-7-2-3-8-23(22)32-14-21(25(29)31)28-24(30)16-9-10-20-18(12-16)19(13-27-20)15-5-4-6-17(26)11-15/h2-13,21,27H,14H2,1H3,(H,28,30)/t21-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide?
3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 171777017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).