3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide

C27H24N4O2 — CID 2127869

IUPAC3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C27H24N4O2/c1-17-21-15-12-18-7-4-5-8-22(18)25(21)33-24(17)27(32)28-20-13-10-19(11-14-20)26-30-29-23-9-3-2-6-16-31(23)26/h4-5,7-8,10-15H,2-3,6,9,16H2,1H3,(H,28,32)
InChIKeyNZAWCARWEXBXSZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.13
Rot. Bonds3

About 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide

3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide (PubChem CID 2127869) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide
PubChem CID2127869
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C27H24N4O2/c1-17-21-15-12-18-7-4-5-8-22(18)25(21)33-24(17)27(32)28-20-13-10-19(11-14-20)26-30-29-23-9-3-2-6-16-31(23)26/h4-5,7-8,10-15H,2-3,6,9,16H2,1H3,(H,28,32)
InChIKeyNZAWCARWEXBXSZ-UHFFFAOYSA-N
XLogP6.13
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide (CID 2127869) is 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide?
The InChIKey is NZAWCARWEXBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-17-21-15-12-18-7-4-5-8-22(18)25(21)33-24(17)27(32)28-20-13-10-19(11-14-20)26-30-29-23-9-3-2-6-16-31(23)26/h4-5,7-8,10-15H,2-3,6,9,16H2,1H3,(H,28,32).
What are the key properties of 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide?
3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide is sourced from PubChem (CID 2127869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).