N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide

C21H24FN3O3 — CID 69221190

IUPACN-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
SMILESCCN(C(=O)[C@H](C)NC(=O)N1CCCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c1-3-24(17-11-9-16(22)10-12-17)20(26)15(2)23-21(27)25-13-6-14-28-19-8-5-4-7-18(19)25/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyIFRYOAPAYLTWSJ-HNNXBMFYSA-N
MW385.44 g/mol
LogP3.57
Rot. Bonds4

About N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide

N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide (PubChem CID 69221190) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
PubChem CID69221190
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
SMILESCCN(C(=O)[C@H](C)NC(=O)N1CCCOc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c1-3-24(17-11-9-16(22)10-12-17)20(26)15(2)23-21(27)25-13-6-14-28-19-8-5-4-7-18(19)25/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyIFRYOAPAYLTWSJ-HNNXBMFYSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The IUPAC name of N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide (CID 69221190) is N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide is CCN(C(=O)[C@H](C)NC(=O)N1CCCOc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
The InChIKey is IFRYOAPAYLTWSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-3-24(17-11-9-16(22)10-12-17)20(26)15(2)23-21(27)25-13-6-14-28-19-8-5-4-7-18(19)25/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide?
N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(N-ethyl-4-fluoroanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide is sourced from PubChem (CID 69221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).