7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C19H20FN5O5S — CID 91614043

IUPAC7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCONC1=CN(c2cc3c(cc2F)c(=O)c2c(n3C3CC3)S(=O)(=O)NC2=O)CC1CN
InChIInChI=1S/C19H20FN5O5S/c1-30-22-13-8-24(7-9(13)6-21)15-5-14-11(4-12(15)20)17(26)16-18(27)23-31(28,29)19(16)25(14)10-2-3-10/h4-5,8-10,22H,2-3,6-7,21H2,1H3,(H,23,27)
InChIKeySEUWYWCXARVXPR-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.29
Rot. Bonds5

About 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 91614043) has the molecular formula C19H20FN5O5S and a molecular weight of 449.46 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID91614043
Molecular FormulaC19H20FN5O5S
Molecular Weight449.46 g/mol
Exact Mass449.12
IUPAC Name7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCONC1=CN(c2cc3c(cc2F)c(=O)c2c(n3C3CC3)S(=O)(=O)NC2=O)CC1CN
InChIInChI=1S/C19H20FN5O5S/c1-30-22-13-8-24(7-9(13)6-21)15-5-14-11(4-12(15)20)17(26)16-18(27)23-31(28,29)19(16)25(14)10-2-3-10/h4-5,8-10,22H,2-3,6-7,21H2,1H3,(H,23,27)
InChIKeySEUWYWCXARVXPR-UHFFFAOYSA-N
XLogP0.29
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54362546
methylsulfonyl 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 57199945
7-[3-(aminomethyl)-4-(phenylmethoxyamino)-2,3-dihydropyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57134514
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91070208
9-cyclopropyl-6-fluoro-7-(4-methoxyiminopiperidin-1-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11589452
9-cyclopropyl-6-fluoro-3-methyl-7-(3-methylpiperazin-1-yl)-4-oxothieno[2,3-b]quinoline-2-carboxamide;9-cyclopropyl-6-fluoro-3-methyl-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carboxamide
CID 123960726
1-cyclopropyl-6-fluoro-2-formyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 54471087
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
1-cyclopropyl-6-fluoro-7-[4-[2-(methoxyamino)prop-1-enyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 57145393

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 91614043) is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is CONC1=CN(c2cc3c(cc2F)c(=O)c2c(n3C3CC3)S(=O)(=O)NC2=O)CC1CN.
What is the InChIKey of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is SEUWYWCXARVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O5S/c1-30-22-13-8-24(7-9(13)6-21)15-5-14-11(4-12(15)20)17(26)16-18(27)23-31(28,29)19(16)25(14)10-2-3-10/h4-5,8-10,22H,2-3,6-7,21H2,1H3,(H,23,27).
What are the key properties of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 449.46 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-9-cyclopropyl-6-fluoro-1,1-dioxo-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 91614043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).