N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide

C18H20N2O4 — CID 133268786

IUPACN-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOC[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c3ccccc23)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H20N2O4/c1-23-9-14-15(12-6-7-24-16(12)14)20-18(22)13-8-19-17(21)11-5-3-2-4-10(11)13/h2-5,8,12,14-16H,6-7,9H2,1H3,(H,19,21)(H,20,22)/t12-,14+,15-,16-/m1/s1
InChIKeyLVZWGUVWPJGCMV-SLBVQIDZSA-N
MW328.37 g/mol
LogP1.31
Rot. Bonds4

About N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 133268786) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID133268786
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOC[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c3ccccc23)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H20N2O4/c1-23-9-14-15(12-6-7-24-16(12)14)20-18(22)13-8-19-17(21)11-5-3-2-4-10(11)13/h2-5,8,12,14-16H,6-7,9H2,1H3,(H,19,21)(H,20,22)/t12-,14+,15-,16-/m1/s1
InChIKeyLVZWGUVWPJGCMV-SLBVQIDZSA-N
XLogP1.31
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91787561
2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
CID 91765257
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91842908
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 133266446
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3,3-diphenylpropanamide
CID 91784343
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
CID 133267195
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 91768372
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 154903276

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 133268786) is N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide is COC[C@H]1[C@H](NC(=O)c2c[nH]c(=O)c3ccccc23)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is LVZWGUVWPJGCMV-SLBVQIDZSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-9-14-15(12-6-7-24-16(12)14)20-18(22)13-8-19-17(21)11-5-3-2-4-10(11)13/h2-5,8,12,14-16H,6-7,9H2,1H3,(H,19,21)(H,20,22)/t12-,14+,15-,16-/m1/s1.
What are the key properties of N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 133268786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).