N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide

C17H18N4O4 — CID 133266590

IUPACN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(=O)N[C@H]1[C@H](NC(=O)c2n[nH]c(=O)c3ccccc23)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C17H18N4O4/c1-8(22)18-14-12(11-6-7-25-15(11)14)19-17(24)13-9-4-2-3-5-10(9)16(23)21-20-13/h2-5,11-12,14-15H,6-7H2,1H3,(H,18,22)(H,19,24)(H,21,23)/t11-,12+,14-,15-/m0/s1
InChIKeyZHUKHEPFYFLWOX-NEBZKDRISA-N
MW342.36 g/mol
LogP-0.06
Rot. Bonds3

About N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 133266590) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID133266590
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(=O)N[C@H]1[C@H](NC(=O)c2n[nH]c(=O)c3ccccc23)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C17H18N4O4/c1-8(22)18-14-12(11-6-7-25-15(11)14)19-17(24)13-9-4-2-3-5-10(9)16(23)21-20-13/h2-5,11-12,14-15H,6-7H2,1H3,(H,18,22)(H,19,24)(H,21,23)/t11-,12+,14-,15-/m0/s1
InChIKeyZHUKHEPFYFLWOX-NEBZKDRISA-N
XLogP-0.06
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 91764327
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-4-carboxamide
CID 91766543
N-[(1S,2R)-2-methylcyclopentyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 95386223
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-8-chloro-2-methylquinoline-4-carboxamide
CID 91782509
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenylmethoxyacetamide
CID 91765094
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(benzotriazol-2-yl)acetamide
CID 133267427
N-[4-(3-methyl-6-oxopyridazin-1-yl)cyclohexyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 126934650
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
N-[(1R,5R,6S,7R)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-2-thiophen-2-ylacetamide
CID 91766795
4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-phthalazine-1-carboxamide
CID 2374073
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 27856338
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-phthalazine-1-carboxamide
CID 5094185

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 133266590) is N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide is CC(=O)N[C@H]1[C@H](NC(=O)c2n[nH]c(=O)c3ccccc23)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is ZHUKHEPFYFLWOX-NEBZKDRISA-N. The full InChI is InChI=1S/C17H18N4O4/c1-8(22)18-14-12(11-6-7-25-15(11)14)19-17(24)13-9-4-2-3-5-10(9)16(23)21-20-13/h2-5,11-12,14-15H,6-7H2,1H3,(H,18,22)(H,19,24)(H,21,23)/t11-,12+,14-,15-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 342.36 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-acetamido-2-oxabicyclo[3.2.0]heptan-6-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 133266590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).