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

C23H27N5O3 — CID 56853541

IUPACN-[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
SMILESCOc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C23H27N5O3/c1-31-20-8-4-18(5-9-20)23(30)24-12-10-21-25-26-22-11-13-27(14-15-28(21)22)16-17-2-6-19(29)7-3-17/h2-9,29H,10-16H2,1H3,(H,24,30)
InChIKeyIXUGNTWZAPURNY-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.02
Rot. Bonds7

About 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

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 (PubChem CID 56853541) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID56853541
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[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
SMILESCOc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1
InChIInChI=1S/C23H27N5O3/c1-31-20-8-4-18(5-9-20)23(30)24-12-10-21-25-26-22-11-13-27(14-15-28(21)22)16-17-2-6-19(29)7-3-17/h2-9,29H,10-16H2,1H3,(H,24,30)
InChIKeyIXUGNTWZAPURNY-UHFFFAOYSA-N
XLogP2.02
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 26348779
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-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
CID 28953787
N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]oxolane-2-carboxamide
CID 45171593
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
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
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-[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
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-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
N-[[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(O)cc2)CC3)cc1.
What is the InChIKey of 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?
The InChIKey is IXUGNTWZAPURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-31-20-8-4-18(5-9-20)23(30)24-12-10-21-25-26-22-11-13-27(14-15-28(21)22)16-17-2-6-19(29)7-3-17/h2-9,29H,10-16H2,1H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 421.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56853541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).