2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine

C18H26FN5O — CID 97381525

IUPAC2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C18H26FN5O/c1-22(2)11-12-25-14-18-21-20-17-7-8-23(9-10-24(17)18)13-15-3-5-16(19)6-4-15/h3-6H,7-14H2,1-2H3
InChIKeyZOENBFHCWRPTLV-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.55
Rot. Bonds7

About 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine

2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 97381525) has the molecular formula C18H26FN5O and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
PubChem CID97381525
Molecular FormulaC18H26FN5O
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCc1nnc2n1CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C18H26FN5O/c1-22(2)11-12-25-14-18-21-20-17-7-8-23(9-10-24(17)18)13-15-3-5-16(19)6-4-15/h3-6H,7-14H2,1-2H3
InChIKeyZOENBFHCWRPTLV-UHFFFAOYSA-N
XLogP1.55
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine (CID 97381525) is 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOCc1nnc2n1CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is ZOENBFHCWRPTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O/c1-22(2)11-12-25-14-18-21-20-17-7-8-23(9-10-24(17)18)13-15-3-5-16(19)6-4-15/h3-6H,7-14H2,1-2H3.
What are the key properties of 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine?
2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 347.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97381525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).