N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide

C18H22N4O2 — CID 100898999

IUPACN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide
SMILESCC1(C)[C@H](NC(=O)c2cccc(-n3cncn3)c2)[C@H]2CCCO[C@H]21
InChIInChI=1S/C18H22N4O2/c1-18(2)15(14-7-4-8-24-16(14)18)21-17(23)12-5-3-6-13(9-12)22-11-19-10-20-22/h3,5-6,9-11,14-16H,4,7-8H2,1-2H3,(H,21,23)/t14-,15-,16-/m1/s1
InChIKeyAPRJFGXOUIIFAA-BZUAXINKSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds3

About N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide

N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide (PubChem CID 100898999) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide
PubChem CID100898999
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC NameN-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide
SMILESCC1(C)[C@H](NC(=O)c2cccc(-n3cncn3)c2)[C@H]2CCCO[C@H]21
InChIInChI=1S/C18H22N4O2/c1-18(2)15(14-7-4-8-24-16(14)18)21-17(23)12-5-3-6-13(9-12)22-11-19-10-20-22/h3,5-6,9-11,14-16H,4,7-8H2,1-2H3,(H,21,23)/t14-,15-,16-/m1/s1
InChIKeyAPRJFGXOUIIFAA-BZUAXINKSA-N
XLogP2.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide (CID 100898999) is N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide is CC1(C)[C@H](NC(=O)c2cccc(-n3cncn3)c2)[C@H]2CCCO[C@H]21.
What is the InChIKey of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is APRJFGXOUIIFAA-BZUAXINKSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2)15(14-7-4-8-24-16(14)18)21-17(23)12-5-3-6-13(9-12)22-11-19-10-20-22/h3,5-6,9-11,14-16H,4,7-8H2,1-2H3,(H,21,23)/t14-,15-,16-/m1/s1.
What are the key properties of N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide?
N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 326.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 100898999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).