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

C28H30FN5O2 — CID 26359094

IUPAC2-(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
SMILESCOc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1
InChIInChI=1S/C28H30FN5O2/c1-36-25-11-8-21-4-2-3-5-23(21)24(25)19-33-15-13-27-32-31-26(34(27)17-16-33)12-14-30-28(35)18-20-6-9-22(29)10-7-20/h2-11H,12-19H2,1H3,(H,30,35)
InChIKeyZUJGHDBCAGOMRT-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.54
Rot. Bonds8

About 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

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 (PubChem CID 26359094) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID26359094
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name2-(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
SMILESCOc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1
InChIInChI=1S/C28H30FN5O2/c1-36-25-11-8-21-4-2-3-5-23(21)24(25)19-33-15-13-27-32-31-26(34(27)17-16-33)12-14-30-28(35)18-20-6-9-22(29)10-7-20/h2-11H,12-19H2,1H3,(H,30,35)
InChIKeyZUJGHDBCAGOMRT-UHFFFAOYSA-N
XLogP3.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 26280459
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
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-[(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
N-[[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 31015466
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
2-phenoxy-N-[2-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42422359
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-[2-[7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26280514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1.
What is the InChIKey of 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?
The InChIKey is ZUJGHDBCAGOMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-36-25-11-8-21-4-2-3-5-23(21)24(25)19-33-15-13-27-32-31-26(34(27)17-16-33)12-14-30-28(35)18-20-6-9-22(29)10-7-20/h2-11H,12-19H2,1H3,(H,30,35).
What are the key properties of 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?
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 has a molecular weight of 487.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26359094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).