3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C18H22FN3O3 — CID 56907107

IUPAC3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCOc1cc(CN2CCCn3nc(CCC(=O)O)cc3C2)ccc1F
InChIInChI=1S/C18H22FN3O3/c1-25-17-9-13(3-5-16(17)19)11-21-7-2-8-22-15(12-21)10-14(20-22)4-6-18(23)24/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,23,24)
InChIKeyASEOXZDYQLHHPK-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.45
Rot. Bonds6

About 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56907107) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56907107
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCOc1cc(CN2CCCn3nc(CCC(=O)O)cc3C2)ccc1F
InChIInChI=1S/C18H22FN3O3/c1-25-17-9-13(3-5-16(17)19)11-21-7-2-8-22-15(12-21)10-14(20-22)4-6-18(23)24/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,23,24)
InChIKeyASEOXZDYQLHHPK-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56907107) is 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is COc1cc(CN2CCCn3nc(CCC(=O)O)cc3C2)ccc1F.
What is the InChIKey of 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is ASEOXZDYQLHHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-17-9-13(3-5-16(17)19)11-21-7-2-8-22-15(12-21)10-14(20-22)4-6-18(23)24/h3,5,9-10H,2,4,6-8,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluoro-3-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56907107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).