3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C21H29N5O — CID 110260186

IUPAC3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1Cc2cc(CN3CCC(c4nnc5n4CCNCC5)CC3)ccc2O1
InChIInChI=1S/C21H29N5O/c1-15-12-18-13-16(2-3-19(18)27-15)14-25-9-5-17(6-10-25)21-24-23-20-4-7-22-8-11-26(20)21/h2-3,13,15,17,22H,4-12,14H2,1H3
InChIKeyUCLKIWNFFAIONF-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.13
Rot. Bonds3

About 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 110260186) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID110260186
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC1Cc2cc(CN3CCC(c4nnc5n4CCNCC5)CC3)ccc2O1
InChIInChI=1S/C21H29N5O/c1-15-12-18-13-16(2-3-19(18)27-15)14-25-9-5-17(6-10-25)21-24-23-20-4-7-22-8-11-26(20)21/h2-3,13,15,17,22H,4-12,14H2,1H3
InChIKeyUCLKIWNFFAIONF-UHFFFAOYSA-N
XLogP2.13
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 110260186) is 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC1Cc2cc(CN3CCC(c4nnc5n4CCNCC5)CC3)ccc2O1.
What is the InChIKey of 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is UCLKIWNFFAIONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-12-18-13-16(2-3-19(18)27-15)14-25-9-5-17(6-10-25)21-24-23-20-4-7-22-8-11-26(20)21/h2-3,13,15,17,22H,4-12,14H2,1H3.
What are the key properties of 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 367.50 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 110260186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).