2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

C22H31N5O2 — CID 92622293

IUPAC2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCc3nnc([C@@H]4CCCN4)n3CC2)c1C
InChIInChI=1S/C22H31N5O2/c1-15-7-5-9-18(16(15)2)29-22(3,4)21(28)26-12-10-19-24-25-20(27(19)14-13-26)17-8-6-11-23-17/h5,7,9,17,23H,6,8,10-14H2,1-4H3/t17-/m0/s1
InChIKeyOZRFJQYPNLZBTD-KRWDZBQOSA-N
MW397.52 g/mol
LogP2.56
Rot. Bonds4

About 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 92622293) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID92622293
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCc3nnc([C@@H]4CCCN4)n3CC2)c1C
InChIInChI=1S/C22H31N5O2/c1-15-7-5-9-18(16(15)2)29-22(3,4)21(28)26-12-10-19-24-25-20(27(19)14-13-26)17-8-6-11-23-17/h5,7,9,17,23H,6,8,10-14H2,1-4H3/t17-/m0/s1
InChIKeyOZRFJQYPNLZBTD-KRWDZBQOSA-N
XLogP2.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (CID 92622293) is 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is Cc1cccc(OC(C)(C)C(=O)N2CCc3nnc([C@@H]4CCCN4)n3CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is OZRFJQYPNLZBTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15-7-5-9-18(16(15)2)29-22(3,4)21(28)26-12-10-19-24-25-20(27(19)14-13-26)17-8-6-11-23-17/h5,7,9,17,23H,6,8,10-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-[(2S)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 92622293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).