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

C26H32FN5O — CID 29217118

IUPAC2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESCc1cc(C)c(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1C
InChIInChI=1S/C26H32FN5O/c1-18-14-20(3)22(15-19(18)2)17-31-11-9-25-30-29-24(32(25)13-12-31)8-10-28-26(33)16-21-4-6-23(27)7-5-21/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33)
InChIKeyMQRZWMNKMWAEHF-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.30
Rot. Bonds7

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

2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (PubChem CID 29217118) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
PubChem CID29217118
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESCc1cc(C)c(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1C
InChIInChI=1S/C26H32FN5O/c1-18-14-20(3)22(15-19(18)2)17-31-11-9-25-30-29-24(32(25)13-12-31)8-10-28-26(33)16-21-4-6-23(27)7-5-21/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33)
InChIKeyMQRZWMNKMWAEHF-UHFFFAOYSA-N
XLogP3.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[2-[7-[(2-methoxynaphthalen-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 26359094
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 29215864
4-fluoro-N-[2-[7-[(4-pyrrolidin-1-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 29154126
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-[2-[7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
CID 29255725
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-1-methylpiperidine-3-carboxamide
CID 45224450
N-[2-[7-[(2,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-3-carboxamide
CID 26275867
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 126465767
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (CID 29217118) is 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is Cc1cc(C)c(CN2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)cc1C.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The InChIKey is MQRZWMNKMWAEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-18-14-20(3)22(15-19(18)2)17-31-11-9-25-30-29-24(32(25)13-12-31)8-10-28-26(33)16-21-4-6-23(27)7-5-21/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,33).
What are the key properties of 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide has a molecular weight of 449.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-[7-[(2,4,5-trimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is sourced from PubChem (CID 29217118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).