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

C18H18FN5O3S — CID 91198449

IUPAC5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESNCC1CN(c2c(F)ccc3c2c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1N=O
InChIInChI=1S/C18H18FN5O3S/c19-10-3-4-12-13(15(10)23-6-8(5-20)11(7-23)21-27)16(25)14-17(26)22-28-18(14)24(12)9-1-2-9/h3-4,8-9,11H,1-2,5-7,20H2,(H,22,26)
InChIKeySAUXFHBQEYSNEK-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.91
Rot. Bonds4

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

5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 91198449) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID91198449
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESNCC1CN(c2c(F)ccc3c2c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1N=O
InChIInChI=1S/C18H18FN5O3S/c19-10-3-4-12-13(15(10)23-6-8(5-20)11(7-23)21-27)16(25)14-17(26)22-28-18(14)24(12)9-1-2-9/h3-4,8-9,11H,1-2,5-7,20H2,(H,22,26)
InChIKeySAUXFHBQEYSNEK-UHFFFAOYSA-N
XLogP1.91
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione with MolForge

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Related Compounds

9-cyclopropyl-6-fluoro-5-thiophen-2-yl-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 67388239
9-cyclopropyl-6,7-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 14668979
7-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 66742002
7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91070208
7-[3-(aminomethyl)-4-chloropyrrolidin-1-yl]-9-ethyl-6,8-difluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19981971
3-amino-N-[(2E,4E,6Z)-5-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)octa-2,4,6-trien-2-yl]propanamide
CID 143007695
7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91381405
7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91495941
7-amino-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b][1,8]naphthyridine-3,4-dione
CID 70849221
7-[4-(2-amino-3-hydroxypropyl)phenyl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426840
7-(6-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 59999527
9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426901

Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 91198449) is 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is NCC1CN(c2c(F)ccc3c2c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1N=O.
What is the InChIKey of 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is SAUXFHBQEYSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c19-10-3-4-12-13(15(10)23-6-8(5-20)11(7-23)21-27)16(25)14-17(26)22-28-18(14)24(12)9-1-2-9/h3-4,8-9,11H,1-2,5-7,20H2,(H,22,26).
What are the key properties of 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 403.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)-4-nitrosopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 91198449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).