(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one

C18H22N4O — CID 125436777

IUPAC(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one
SMILESC[C@@H](C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12)n1cnc2ccccc21
InChIInChI=1S/C18H22N4O/c1-11(21-10-20-14-4-2-3-5-17(14)21)18(23)22-15-6-7-16(22)13-9-19-8-12(13)15/h2-5,10-13,15-16,19H,6-9H2,1H3/t11-,12-,13+,15-,16+/m0/s1
InChIKeyVSEVQLVMMJOORP-PLPKTUSISA-N
MW310.40 g/mol
LogP1.81
Rot. Bonds2

About (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one

(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one (PubChem CID 125436777) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one
PubChem CID125436777
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one
SMILESC[C@@H](C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12)n1cnc2ccccc21
InChIInChI=1S/C18H22N4O/c1-11(21-10-20-14-4-2-3-5-17(14)21)18(23)22-15-6-7-16(22)13-9-19-8-12(13)15/h2-5,10-13,15-16,19H,6-9H2,1H3/t11-,12-,13+,15-,16+/m0/s1
InChIKeyVSEVQLVMMJOORP-PLPKTUSISA-N
XLogP1.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one (CID 125436777) is (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one is C[C@@H](C(=O)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one?
The InChIKey is VSEVQLVMMJOORP-PLPKTUSISA-N. The full InChI is InChI=1S/C18H22N4O/c1-11(21-10-20-14-4-2-3-5-17(14)21)18(23)22-15-6-7-16(22)13-9-19-8-12(13)15/h2-5,10-13,15-16,19H,6-9H2,1H3/t11-,12-,13+,15-,16+/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one?
(2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-1-[(1S,2R,6S,7R)-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]propan-1-one is sourced from PubChem (CID 125436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).