6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one

C15H18N4O2 — CID 169489633

IUPAC6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(C1C=CC3=NC(=O)NC3=C1)C2
InChIInChI=1S/C15H18N4O2/c1-9(20)19-11-2-3-12(19)8-18(7-11)10-4-5-13-14(6-10)17-15(21)16-13/h4-6,10-12H,2-3,7-8H2,1H3,(H,17,21)/t10?,11-,12+
InChIKeyNUYRXWPHMKYCNI-YOGCLGLASA-N
MW286.33 g/mol
LogP0.67
Rot. Bonds1

About 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one

6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one (PubChem CID 169489633) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one
PubChem CID169489633
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one
SMILESCC(=O)N1[C@@H]2CC[C@H]1CN(C1C=CC3=NC(=O)NC3=C1)C2
InChIInChI=1S/C15H18N4O2/c1-9(20)19-11-2-3-12(19)8-18(7-11)10-4-5-13-14(6-10)17-15(21)16-13/h4-6,10-12H,2-3,7-8H2,1H3,(H,17,21)/t10?,11-,12+
InChIKeyNUYRXWPHMKYCNI-YOGCLGLASA-N
XLogP0.67
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one?
The IUPAC name of 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one (CID 169489633) is 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one is CC(=O)N1[C@@H]2CC[C@H]1CN(C1C=CC3=NC(=O)NC3=C1)C2.
What is the InChIKey of 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one?
The InChIKey is NUYRXWPHMKYCNI-YOGCLGLASA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9(20)19-11-2-3-12(19)8-18(7-11)10-4-5-13-14(6-10)17-15(21)16-13/h4-6,10-12H,2-3,7-8H2,1H3,(H,17,21)/t10?,11-,12+.
What are the key properties of 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one?
6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one has a molecular weight of 286.33 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-8-acetyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,6-dihydrobenzimidazol-2-one is sourced from PubChem (CID 169489633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).