3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one

C16H19N5O2 — CID 138022220

IUPAC3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one
SMILESCn1c(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)c[nH]c1=O
InChIInChI=1S/C16H19N5O2/c1-19-14(8-18-16(19)23)15(22)20-9-11-4-3-7-21(11)13-5-2-6-17-12(13)10-20/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,23)/t11-/m0/s1
InChIKeyKWAVFXXCEUAIMD-NSHDSACASA-N
MW313.36 g/mol
LogP0.73
Rot. Bonds1

About 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one

3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one (PubChem CID 138022220) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one
PubChem CID138022220
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one
SMILESCn1c(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)c[nH]c1=O
InChIInChI=1S/C16H19N5O2/c1-19-14(8-18-16(19)23)15(22)20-9-11-4-3-7-21(11)13-5-2-6-17-12(13)10-20/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,23)/t11-/m0/s1
InChIKeyKWAVFXXCEUAIMD-NSHDSACASA-N
XLogP0.73
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one?
The IUPAC name of 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one (CID 138022220) is 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one?
The canonical SMILES for 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one is Cn1c(C(=O)N2Cc3ncccc3N3CCC[C@H]3C2)c[nH]c1=O.
What is the InChIKey of 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one?
The InChIKey is KWAVFXXCEUAIMD-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O2/c1-19-14(8-18-16(19)23)15(22)20-9-11-4-3-7-21(11)13-5-2-6-17-12(13)10-20/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,18,23)/t11-/m0/s1.
What are the key properties of 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one?
3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one has a molecular weight of 313.36 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(6S)-2,8,11-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-8-carbonyl]-1H-imidazol-2-one is sourced from PubChem (CID 138022220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).