1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one

C21H27N5O2 — CID 45220276

IUPAC1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one
SMILESCC(C)c1nnc2n1CCN(C(=O)CN1CC(c3ccccc3)CC1=O)CC2
InChIInChI=1S/C21H27N5O2/c1-15(2)21-23-22-18-8-9-24(10-11-26(18)21)20(28)14-25-13-17(12-19(25)27)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3
InChIKeyBYVZMEJTRKNCGM-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.80
Rot. Bonds4

About 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one

1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one (PubChem CID 45220276) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one
PubChem CID45220276
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one
SMILESCC(C)c1nnc2n1CCN(C(=O)CN1CC(c3ccccc3)CC1=O)CC2
InChIInChI=1S/C21H27N5O2/c1-15(2)21-23-22-18-8-9-24(10-11-26(18)21)20(28)14-25-13-17(12-19(25)27)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3
InChIKeyBYVZMEJTRKNCGM-UHFFFAOYSA-N
XLogP1.80
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one (CID 45220276) is 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one is CC(C)c1nnc2n1CCN(C(=O)CN1CC(c3ccccc3)CC1=O)CC2.
What is the InChIKey of 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one?
The InChIKey is BYVZMEJTRKNCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(2)21-23-22-18-8-9-24(10-11-26(18)21)20(28)14-25-13-17(12-19(25)27)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3.
What are the key properties of 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one?
1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one has a molecular weight of 381.48 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 45220276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).