(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide

C16H23N3O3 — CID 70089370

IUPAC(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O
InChIInChI=1S/C16H23N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h5-8,10-13H,4,9H2,1-3H3,(H,18,20)(H,19,22)/b6-5+/t11?,12-,13?/m0/s1
InChIKeyGTUUMQUKUZWJQP-ZJCHXCHRSA-N
MW305.38 g/mol
LogP0.93
Rot. Bonds6

About (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide

(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide (PubChem CID 70089370) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide
PubChem CID70089370
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O
InChIInChI=1S/C16H23N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h5-8,10-13H,4,9H2,1-3H3,(H,18,20)(H,19,22)/b6-5+/t11?,12-,13?/m0/s1
InChIKeyGTUUMQUKUZWJQP-ZJCHXCHRSA-N
XLogP0.93
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide?
The IUPAC name of (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide (CID 70089370) is (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide is CC/C=C/CC(=O)N[C@@H](C)C(=O)NC1C=CC=NC(C)C1=O.
What is the InChIKey of (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide?
The InChIKey is GTUUMQUKUZWJQP-ZJCHXCHRSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-5-6-9-14(20)18-12(3)16(22)19-13-8-7-10-17-11(2)15(13)21/h5-8,10-13H,4,9H2,1-3H3,(H,18,20)(H,19,22)/b6-5+/t11?,12-,13?/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide?
(E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide has a molecular weight of 305.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[(2-methyl-3-oxo-2,4-dihydroazepin-4-yl)amino]-1-oxopropan-2-yl]hex-3-enamide is sourced from PubChem (CID 70089370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).