[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid

C20H23F2N3O4 — CID 118864641

IUPAC[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(CO)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H23F2N3O4/c1-11-16-12(6-13(8-26)18(27)25(16)14-2-3-14)7-15(21)17(11)24-5-4-20(22,10-24)9-23-19(28)29/h6-7,14,23,26H,2-5,8-10H2,1H3,(H,28,29)
InChIKeyRAPNMCPBJCIWIX-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.46
Rot. Bonds5

About [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid

[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid (PubChem CID 118864641) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid
PubChem CID118864641
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid
SMILESCc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(CO)c(=O)n(C3CC3)c12
InChIInChI=1S/C20H23F2N3O4/c1-11-16-12(6-13(8-26)18(27)25(16)14-2-3-14)7-15(21)17(11)24-5-4-20(22,10-24)9-23-19(28)29/h6-7,14,23,26H,2-5,8-10H2,1H3,(H,28,29)
InChIKeyRAPNMCPBJCIWIX-UHFFFAOYSA-N
XLogP2.46
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid (CID 118864641) is [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid is Cc1c(N2CCC(F)(CNC(=O)O)C2)c(F)cc2cc(CO)c(=O)n(C3CC3)c12.
What is the InChIKey of [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is RAPNMCPBJCIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-11-16-12(6-13(8-26)18(27)25(16)14-2-3-14)7-15(21)17(11)24-5-4-20(22,10-24)9-23-19(28)29/h6-7,14,23,26H,2-5,8-10H2,1H3,(H,28,29).
What are the key properties of [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid?
[1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 407.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-cyclopropyl-6-fluoro-3-(hydroxymethyl)-8-methyl-2-oxoquinolin-7-yl]-3-fluoropyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 118864641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).