5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C19H20N4O5 — CID 50954745

IUPAC5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1ccc2oc(=O)n(CCC(=O)N3CCCn4nc(C(=O)O)cc4C3)c2c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-16-15(9-12)22(19(27)28-16)8-5-17(24)21-6-2-7-23-13(11-21)10-14(20-23)18(25)26/h3-4,9-10H,2,5-8,11H2,1H3,(H,25,26)
InChIKeyDPAADDBZENPYDQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.62
Rot. Bonds4

About 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 50954745) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID50954745
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESCc1ccc2oc(=O)n(CCC(=O)N3CCCn4nc(C(=O)O)cc4C3)c2c1
InChIInChI=1S/C19H20N4O5/c1-12-3-4-16-15(9-12)22(19(27)28-16)8-5-17(24)21-6-2-7-23-13(11-21)10-14(20-23)18(25)26/h3-4,9-10H,2,5-8,11H2,1H3,(H,25,26)
InChIKeyDPAADDBZENPYDQ-UHFFFAOYSA-N
XLogP1.62
TPSA110.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid with MolForge

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Related Compounds

3-[3-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
CID 56887047
N,1-dimethyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 110085995
(2R)-1-methyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 125023614
1-acetyl-N-methyl-4-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]piperazine-2-carboxamide
CID 110085996
3-[3-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]-5-methyl-1,3-benzoxazol-2-one
CID 95221485
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
3-[2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 56911720
5-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954331
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 50954745) is 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is Cc1ccc2oc(=O)n(CCC(=O)N3CCCn4nc(C(=O)O)cc4C3)c2c1.
What is the InChIKey of 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is DPAADDBZENPYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-12-3-4-16-15(9-12)22(19(27)28-16)8-5-17(24)21-6-2-7-23-13(11-21)10-14(20-23)18(25)26/h3-4,9-10H,2,5-8,11H2,1H3,(H,25,26).
What are the key properties of 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 50954745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).