7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C21H27FN4O3S — CID 134401437

IUPAC7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c1N(C1CC1)C1SNC(=O)C1C2=O
InChIInChI=1S/C21H27FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11,14,20H,4-7,9,23H2,1-3H3,(H,24,28)/t10-,14?,20?/m1/s1
InChIKeyXAIIVKSEVYTZNB-PJBCTWBCSA-N
MW434.54 g/mol
LogP2.28
Rot. Bonds4

About 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 134401437) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID134401437
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESCOc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c1N(C1CC1)C1SNC(=O)C1C2=O
InChIInChI=1S/C21H27FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11,14,20H,4-7,9,23H2,1-3H3,(H,24,28)/t10-,14?,20?/m1/s1
InChIKeyXAIIVKSEVYTZNB-PJBCTWBCSA-N
XLogP2.28
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-cyclopropyl-7-[3-[2-(cyclopropylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 53238831
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-8-(difluoromethoxy)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 24959485
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-2,3-dihydroquinolin-4-one
CID 141383468
7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-1,8-naphthyridin-4-one
CID 139710691
9-cyclopropyl-6-fluoro-8-methoxy-7-[(3R)-3-[2-(2-methylpropylamino)propan-2-yl]pyrrolidin-1-yl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 53238830
7-[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-5-cyclopropyl-8-fluoro-6-methyl-3H-cyclopenta[c]quinolin-4-one
CID 129192507
9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
CID 46939998
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-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
CID 22633032
1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxyquinolin-4-one
CID 141465686
4-cyclopropyl-8-fluoro-6-methoxy-7-[3-[1-(propan-2-ylamino)ethyl]pyrrolidin-1-yl]-5H-[1,2]thiazolo[5,4-c][2]benzazepine-1,10-dione
CID 143400706
[(3S)-1-[6-fluoro-8-methoxy-3-(1-methoxyethenyl)-4-methylidene-1-[(4-phenylphenyl)methyl]quinolin-7-yl]pyrrolidin-3-yl]methanamine
CID 134603907

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 134401437) is 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c1N(C1CC1)C1SNC(=O)C1C2=O.
What is the InChIKey of 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is XAIIVKSEVYTZNB-PJBCTWBCSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11,14,20H,4-7,9,23H2,1-3H3,(H,24,28)/t10-,14?,20?/m1/s1.
What are the key properties of 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 434.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-3a,9a-dihydro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 134401437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).