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

C25H24FN5O3S — CID 91070208

IUPAC7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESNCC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1=NOCc1ccccc1
InChIInChI=1S/C25H24FN5O3S/c26-18-8-17-20(31(16-6-7-16)25-22(23(17)32)24(33)29-35-25)9-21(18)30-11-15(10-27)19(12-30)28-34-13-14-4-2-1-3-5-14/h1-5,8-9,15-16H,6-7,10-13,27H2,(H,29,33)
InChIKeyIAYDCQXATOAQKD-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.35
Rot. Bonds6

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

7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 91070208) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID91070208
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESNCC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1=NOCc1ccccc1
InChIInChI=1S/C25H24FN5O3S/c26-18-8-17-20(31(16-6-7-16)25-22(23(17)32)24(33)29-35-25)9-21(18)30-11-15(10-27)19(12-30)28-34-13-14-4-2-1-3-5-14/h1-5,8-9,15-16H,6-7,10-13,27H2,(H,29,33)
InChIKeyIAYDCQXATOAQKD-UHFFFAOYSA-N
XLogP3.35
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-cyclopropyl-6-fluoro-7-(2-phenylacetyl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426901
9-cyclopropyl-6-fluoro-7-(4-methoxyiminopiperidin-1-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 11589452
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
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
9-cyclopropyl-6-fluoro-7-(8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl)-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 87582835
N-[1-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]-2,2,2-trifluoro-N-methylacetamide
CID 10027065
N-[1-(9-cyclopropyl-6-fluoro-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)azetidin-3-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 10389972
9-cyclopropyl-7-(diazepin-1-yl)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 19981974
7-[4-(2-amino-3-hydroxypropyl)phenyl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426840
9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426798
9-cyclopropyl-6-fluoro-7-[2-(4-methoxyphenyl)ethynyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426832

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 91070208) is 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is NCC1CN(c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)CC1=NOCc1ccccc1.
What is the InChIKey of 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is IAYDCQXATOAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-18-8-17-20(31(16-6-7-16)25-22(23(17)32)24(33)29-35-25)9-21(18)30-11-15(10-27)19(12-30)28-34-13-14-4-2-1-3-5-14/h1-5,8-9,15-16H,6-7,10-13,27H2,(H,29,33).
What are the key properties of 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 493.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-4-phenylmethoxyiminopyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 91070208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).