3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C20H20N4O4 — CID 72902550

IUPAC3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1cc(=O)c3ccccc3[nH]1)C2
InChIInChI=1S/C20H20N4O4/c25-18-11-17(21-16-5-2-1-4-15(16)18)20(28)23-8-3-9-24-14(12-23)10-13(22-24)6-7-19(26)27/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,25)(H,26,27)
InChIKeyKHRFVJZMFSCVPE-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.79
Rot. Bonds4

About 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 72902550) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID72902550
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(C(=O)c1cc(=O)c3ccccc3[nH]1)C2
InChIInChI=1S/C20H20N4O4/c25-18-11-17(21-16-5-2-1-4-15(16)18)20(28)23-8-3-9-24-14(12-23)10-13(22-24)6-7-19(26)27/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,25)(H,26,27)
InChIKeyKHRFVJZMFSCVPE-UHFFFAOYSA-N
XLogP1.79
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882862
2-(piperidine-1-carbonyl)-1H-quinolin-4-one
CID 47120448
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56906037
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199
2-(3-oxo-1,4-diazepane-1-carbonyl)-1H-quinolin-4-one
CID 62897216
3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72858658
3-[5-[2-(3-hydroxyphenyl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771122
1-(2-methylpropyl)-5-(4-oxo-1H-quinoline-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 56709110
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-(4-thiophen-2-ylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56897186
3-[5-[2-(1H-imidazol-2-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56906356

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 72902550) is 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(C(=O)c1cc(=O)c3ccccc3[nH]1)C2.
What is the InChIKey of 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is KHRFVJZMFSCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-18-11-17(21-16-5-2-1-4-15(16)18)20(28)23-8-3-9-24-14(12-23)10-13(22-24)6-7-19(26)27/h1-2,4-5,10-11H,3,6-9,12H2,(H,21,25)(H,26,27).
What are the key properties of 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-oxo-1H-quinoline-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 72902550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).