N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide

C18H20N2O2 — CID 91780019

IUPACN-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc(Cn2cccc2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(19-16-11-17-15(16)7-10-22-17)14-5-3-13(4-6-14)12-20-8-1-2-9-20/h1-6,8-9,15-17H,7,10-12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyFCDRBLBEQNCQHQ-ZACQAIPSSA-N
MW296.37 g/mol
LogP2.44
Rot. Bonds4

About N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide

N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide (PubChem CID 91780019) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
PubChem CID91780019
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC NameN-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide
SMILESO=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc(Cn2cccc2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(19-16-11-17-15(16)7-10-22-17)14-5-3-13(4-6-14)12-20-8-1-2-9-20/h1-6,8-9,15-17H,7,10-12H2,(H,19,21)/t15-,16-,17+/m1/s1
InChIKeyFCDRBLBEQNCQHQ-ZACQAIPSSA-N
XLogP2.44
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide with MolForge

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Related Compounds

N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 133268403
2-(4-chlorophenyl)-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133268040
5-(morpholin-4-ylmethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-3-carboxamide
CID 91775055
3-(3-hydroxy-3-methylbutyl)-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91763791
2-naphthalen-2-yl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792975
2-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzofuran-5-carboxamide
CID 133266448
2,4-dimethyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]quinoline-7-carboxamide
CID 91769351
2,4-dimethyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 133268115
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(trifluoromethoxy)benzamide
CID 133267398
4-(hydroxymethyl)-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridine-2-carboxamide
CID 91791984
4-[6-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]naphthalen-1-yl]benzoic acid
CID 175642494
2-(benzotriazol-2-yl)-N-(2-oxabicyclo[3.2.0]heptan-6-yl)acetamide
CID 156608498

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide (CID 91780019) is N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide is O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc(Cn2cccc2)cc1.
What is the InChIKey of N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide?
The InChIKey is FCDRBLBEQNCQHQ-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(19-16-11-17-15(16)7-10-22-17)14-5-3-13(4-6-14)12-20-8-1-2-9-20/h1-6,8-9,15-17H,7,10-12H2,(H,19,21)/t15-,16-,17+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide?
N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide has a molecular weight of 296.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(pyrrol-1-ylmethyl)benzamide is sourced from PubChem (CID 91780019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).