1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine

C21H24N6O4S — CID 159118165

About 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine

1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine (PubChem CID 159118165) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine
• PubChem CID: 159118165
• Molecular Formula: C21H24N6O4S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.16
• IUPAC Name: 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine
• SMILES: C[C@@H]1COCCN1c1nc(-n2c(N)nc3ccccc32)nc2c1OC1CC2(S(C)(=O)=O)C1
• InChI: InChI=1S/C21H24N6O4S/c1-12-11-30-8-7-26(12)18-16-17(21(32(2,28)29)9-13(10-21)31-16)24-20(25-18)27-15-6-4-3-5-14(15)23-19(27)22/h3-6,12-13H,7-11H2,1-2H3,(H2,22,23)/t12-,13?,21?/m1/s1
• InChIKey: KFIQFAGHTKESDY-UGQOVCNZSA-N
• XLogP: 1.42
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine?

The IUPAC name of 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine (CID 159118165) is 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine.

What is the SMILES notation for 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine?

The canonical SMILES for 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine is C[C@@H]1COCCN1c1nc(-n2c(N)nc3ccccc32)nc2c1OC1CC2(S(C)(=O)=O)C1.

What is the InChIKey of 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine?

The InChIKey is KFIQFAGHTKESDY-UGQOVCNZSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-12-11-30-8-7-26(12)18-16-17(21(32(2,28)29)9-13(10-21)31-16)24-20(25-18)27-15-6-4-3-5-14(15)23-19(27)22/h3-6,12-13H,7-11H2,1-2H3,(H2,22,23)/t12-,13?,21?/m1/s1.

What are the key properties of 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine?

1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine has a molecular weight of 456.53 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(3R)-3-methylmorpholin-4-yl]-1-methylsulfonyl-8-oxa-3,5-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 159118165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).