2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

C17H23N5O2 — CID 97469192

IUPAC2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCOCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1
InChIInChI=1S/C17H23N5O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22/h3-7H,8-13H2,1-2H3
InChIKeyXTYNEDKKJWEUJH-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.08
Rot. Bonds5

About 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (PubChem CID 97469192) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
PubChem CID97469192
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCOCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1
InChIInChI=1S/C17H23N5O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22/h3-7H,8-13H2,1-2H3
InChIKeyXTYNEDKKJWEUJH-UHFFFAOYSA-N
XLogP1.08
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (CID 97469192) is 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is COCC(=O)N1CCN(CCn2cccn2)c2nc(C)ccc2C1.
What is the InChIKey of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The InChIKey is XTYNEDKKJWEUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-14-4-5-15-12-21(16(23)13-24-2)9-8-20(17(15)19-14)10-11-22-7-3-6-18-22/h3-7H,8-13H2,1-2H3.
What are the key properties of 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone has a molecular weight of 329.40 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is sourced from PubChem (CID 97469192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).