2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine

C25H25N3O — CID 137454333

IUPAC2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3C4CCN(c5ccccc5C4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C25H25N3O/c1-15-8-10-20-21-11-9-16(2)26-25(21)29-24(20)23(15)28-17(3)27-13-12-19(28)14-18-6-4-5-7-22(18)27/h4-11,17,19H,12-14H2,1-3H3/t17-,19?/m0/s1
InChIKeyHDBYGVKSSDWUBC-KKFHFHRHSA-N
MW383.50 g/mol
LogP5.59
Rot. Bonds1

About 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 137454333) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID137454333
Molecular FormulaC25H25N3O
Molecular Weight383.50 g/mol
Exact Mass383.20
IUPAC Name2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(N3C4CCN(c5ccccc5C4)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C25H25N3O/c1-15-8-10-20-21-11-9-16(2)26-25(21)29-24(20)23(15)28-17(3)27-13-12-19(28)14-18-6-4-5-7-22(18)27/h4-11,17,19H,12-14H2,1-3H3/t17-,19?/m0/s1
InChIKeyHDBYGVKSSDWUBC-KKFHFHRHSA-N
XLogP5.59
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine (CID 137454333) is 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(N3C4CCN(c5ccccc5C4)[C@@H]3C)c(C)ccc12.
What is the InChIKey of 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HDBYGVKSSDWUBC-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H25N3O/c1-15-8-10-20-21-11-9-16(2)26-25(21)29-24(20)23(15)28-17(3)27-13-12-19(28)14-18-6-4-5-7-22(18)27/h4-11,17,19H,12-14H2,1-3H3/t17-,19?/m0/s1.
What are the key properties of 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 383.50 g/mol, XLogP of 5.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 137454333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).