N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene

C35H38FN3O3 — CID 171821522

IUPACN-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene
SMILESCC1(c2cccc3ccccc23)CC1.CC=C(NCC#CC(=O)N1CC(C)(F)C1)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C21H24FN3O3.C14H14/c1-4-18(23-11-7-10-19(27)25-13-21(3,22)14-25)20(28)24-12-16-8-5-6-9-17(16)15(2)26;1-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13/h4-6,8-9,23H,11-14H2,1-3H3,(H,24,28);2-8H,9-10H2,1H3
InChIKeyHJXRLLAOJBLGDL-UHFFFAOYSA-N
MW567.71 g/mol
LogP5.46
Rot. Bonds7

About N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene

N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene (PubChem CID 171821522) has the molecular formula C35H38FN3O3 and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene.

Molecular Properties

Compound NameN-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene
PubChem CID171821522
Molecular FormulaC35H38FN3O3
Molecular Weight567.71 g/mol
Exact Mass567.29
IUPAC NameN-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene
SMILESCC1(c2cccc3ccccc23)CC1.CC=C(NCC#CC(=O)N1CC(C)(F)C1)C(=O)NCc1ccccc1C(C)=O
InChIInChI=1S/C21H24FN3O3.C14H14/c1-4-18(23-11-7-10-19(27)25-13-21(3,22)14-25)20(28)24-12-16-8-5-6-9-17(16)15(2)26;1-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13/h4-6,8-9,23H,11-14H2,1-3H3,(H,24,28);2-8H,9-10H2,1H3
InChIKeyHJXRLLAOJBLGDL-UHFFFAOYSA-N
XLogP5.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene?
The IUPAC name of N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene (CID 171821522) is N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene.
What is the SMILES notation for N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene?
The canonical SMILES for N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene is CC1(c2cccc3ccccc23)CC1.CC=C(NCC#CC(=O)N1CC(C)(F)C1)C(=O)NCc1ccccc1C(C)=O.
What is the InChIKey of N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene?
The InChIKey is HJXRLLAOJBLGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.C14H14/c1-4-18(23-11-7-10-19(27)25-13-21(3,22)14-25)20(28)24-12-16-8-5-6-9-17(16)15(2)26;1-14(9-10-14)13-8-4-6-11-5-2-3-7-12(11)13/h4-6,8-9,23H,11-14H2,1-3H3,(H,24,28);2-8H,9-10H2,1H3.
What are the key properties of N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene?
N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene has a molecular weight of 567.71 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-acetylphenyl)methyl]-2-[[4-(3-fluoro-3-methylazetidin-1-yl)-4-oxobut-2-ynyl]amino]but-2-enamide;1-(1-methylcyclopropyl)naphthalene is sourced from PubChem (CID 171821522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).