7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid

C18H20FN3O3 — CID 70944646

IUPAC7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(C1CC1)C1CN(c2ccc3cc(C(=O)O)c(=O)[nH]c3c2)CC1F
InChIInChI=1S/C18H20FN3O3/c19-14-8-22(7-13(14)16(20)9-1-2-9)11-4-3-10-5-12(18(24)25)17(23)21-15(10)6-11/h3-6,9,13-14,16H,1-2,7-8,20H2,(H,21,23)(H,24,25)
InChIKeyCOHLKWXYUPFIPU-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.74
Rot. Bonds4

About 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid

7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70944646) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70944646
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(C1CC1)C1CN(c2ccc3cc(C(=O)O)c(=O)[nH]c3c2)CC1F
InChIInChI=1S/C18H20FN3O3/c19-14-8-22(7-13(14)16(20)9-1-2-9)11-4-3-10-5-12(18(24)25)17(23)21-15(10)6-11/h3-6,9,13-14,16H,1-2,7-8,20H2,(H,21,23)(H,24,25)
InChIKeyCOHLKWXYUPFIPU-UHFFFAOYSA-N
XLogP1.74
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 70944646) is 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid is NC(C1CC1)C1CN(c2ccc3cc(C(=O)O)c(=O)[nH]c3c2)CC1F.
What is the InChIKey of 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is COHLKWXYUPFIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-14-8-22(7-13(14)16(20)9-1-2-9)11-4-3-10-5-12(18(24)25)17(23)21-15(10)6-11/h3-6,9,13-14,16H,1-2,7-8,20H2,(H,21,23)(H,24,25).
What are the key properties of 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid?
7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[amino(cyclopropyl)methyl]-4-fluoropyrrolidin-1-yl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70944646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).