(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C21H28N6O3 — CID 164640580

IUPAC(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCOc1ccc(-c2[nH]ncc2CN(C)[C@H]2CCc3nn(C)c(=O)n3CC2)cc1OC
InChIInChI=1S/C21H28N6O3/c1-25(16-6-8-19-24-26(2)21(28)27(19)10-9-16)13-15-12-22-23-20(15)14-5-7-17(29-3)18(11-14)30-4/h5,7,11-12,16H,6,8-10,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyACZHOWKPZPROHO-INIZCTEOSA-N
MW412.49 g/mol
LogP1.83
Rot. Bonds6

About (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 164640580) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID164640580
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESCOc1ccc(-c2[nH]ncc2CN(C)[C@H]2CCc3nn(C)c(=O)n3CC2)cc1OC
InChIInChI=1S/C21H28N6O3/c1-25(16-6-8-19-24-26(2)21(28)27(19)10-9-16)13-15-12-22-23-20(15)14-5-7-17(29-3)18(11-14)30-4/h5,7,11-12,16H,6,8-10,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyACZHOWKPZPROHO-INIZCTEOSA-N
XLogP1.83
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 164640580) is (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is COc1ccc(-c2[nH]ncc2CN(C)[C@H]2CCc3nn(C)c(=O)n3CC2)cc1OC.
What is the InChIKey of (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is ACZHOWKPZPROHO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-25(16-6-8-19-24-26(2)21(28)27(19)10-9-16)13-15-12-22-23-20(15)14-5-7-17(29-3)18(11-14)30-4/h5,7,11-12,16H,6,8-10,13H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
(7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 412.49 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl-methylamino]-2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 164640580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).