(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H24N4O2 — CID 171153198

IUPAC(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cn1cnc2ccccc21)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C20H24N4O2/c25-19-7-3-6-17-15-8-14(10-24(17)19)9-22(11-15)20(26)12-23-13-21-16-4-1-2-5-18(16)23/h1-2,4-5,13-15,17H,3,6-12H2/t14?,15?,17-/m0/s1
InChIKeyIYHBOKXHIPPHMJ-DQPZFDDXSA-N
MW352.44 g/mol
LogP1.90
Rot. Bonds2

About (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 171153198) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID171153198
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cn1cnc2ccccc21)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2
InChIInChI=1S/C20H24N4O2/c25-19-7-3-6-17-15-8-14(10-24(17)19)9-22(11-15)20(26)12-23-13-21-16-4-1-2-5-18(16)23/h1-2,4-5,13-15,17H,3,6-12H2/t14?,15?,17-/m0/s1
InChIKeyIYHBOKXHIPPHMJ-DQPZFDDXSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 171153198) is (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(Cn1cnc2ccccc21)N1CC2CC(C1)[C@@H]1CCCC(=O)N1C2.
What is the InChIKey of (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is IYHBOKXHIPPHMJ-DQPZFDDXSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19-7-3-6-17-15-8-14(10-24(17)19)9-22(11-15)20(26)12-23-13-21-16-4-1-2-5-18(16)23/h1-2,4-5,13-15,17H,3,6-12H2/t14?,15?,17-/m0/s1.
What are the key properties of (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 352.44 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 171153198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).