9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C20H23FN4O2S — CID 19981965

IUPAC9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCCNCC1CCN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1
InChIInChI=1S/C20H23FN4O2S/c1-2-22-9-11-5-6-24(10-11)16-8-15-13(7-14(16)21)18(26)17-19(27)23-28-20(17)25(15)12-3-4-12/h7-8,11-12,22H,2-6,9-10H2,1H3,(H,23,27)
InChIKeyBSGQBNTTYDUNSH-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.81
Rot. Bonds5

About 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 19981965) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID19981965
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCCNCC1CCN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1
InChIInChI=1S/C20H23FN4O2S/c1-2-22-9-11-5-6-24(10-11)16-8-15-13(7-14(16)21)18(26)17-19(27)23-28-20(17)25(15)12-3-4-12/h7-8,11-12,22H,2-6,9-10H2,1H3,(H,23,27)
InChIKeyBSGQBNTTYDUNSH-UHFFFAOYSA-N
XLogP2.81
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 19981965) is 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is CCNCC1CCN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)C1.
What is the InChIKey of 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is BSGQBNTTYDUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-2-22-9-11-5-6-24(10-11)16-8-15-13(7-14(16)21)18(26)17-19(27)23-28-20(17)25(15)12-3-4-12/h7-8,11-12,22H,2-6,9-10H2,1H3,(H,23,27).
What are the key properties of 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 402.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 19981965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).