(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

C22H24N4O3 — CID 56723476

IUPAC(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3nnc(CCc4ccccc4)n3CC2)ccc1O
InChIInChI=1S/C22H24N4O3/c1-29-19-15-17(8-9-18(19)27)22(28)25-12-11-21-24-23-20(26(21)14-13-25)10-7-16-5-3-2-4-6-16/h2-6,8-9,15,27H,7,10-14H2,1H3
InChIKeyLCIBZODSJXPZDP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.48
Rot. Bonds5

About (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone

(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (PubChem CID 56723476) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
PubChem CID56723476
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
SMILESCOc1cc(C(=O)N2CCc3nnc(CCc4ccccc4)n3CC2)ccc1O
InChIInChI=1S/C22H24N4O3/c1-29-19-15-17(8-9-18(19)27)22(28)25-12-11-21-24-23-20(26(21)14-13-25)10-7-16-5-3-2-4-6-16/h2-6,8-9,15,27H,7,10-14H2,1H3
InChIKeyLCIBZODSJXPZDP-UHFFFAOYSA-N
XLogP2.48
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

(2-ethylpyrimidin-5-yl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 56708527
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
4-hydroxy-3-methoxybenzoic acid;(4-hydroxy-3-methoxyphenyl)-(4-methylpiperazin-1-yl)methanone
CID 158397827
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 72853233
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-benzyl-4-(3,4-dimethoxybenzoyl)piperazine-1-carboxamide
CID 110365684
(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 17479393
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone (CID 56723476) is (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is COc1cc(C(=O)N2CCc3nnc(CCc4ccccc4)n3CC2)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
The InChIKey is LCIBZODSJXPZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-29-19-15-17(8-9-18(19)27)22(28)25-12-11-21-24-23-20(26(21)14-13-25)10-7-16-5-3-2-4-6-16/h2-6,8-9,15,27H,7,10-14H2,1H3.
What are the key properties of (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone?
(4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone has a molecular weight of 392.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 56723476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).