methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate

C25H24FN3O4 — CID 165025931

IUPACmethyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H24FN3O4/c1-13-3-5-14(6-4-13)17-9-29(10-18(17)25(31)32-2)24(30)16-7-15-19-11-33-12-20(19)23(27)28-22(15)8-21(16)26/h3-8,17-18H,9-12H2,1-2H3,(H2,27,28)/t17-,18+/m1/s1
InChIKeyLWOLJWDPHCESIX-MSOLQXFVSA-N
MW449.48 g/mol
LogP3.32
Rot. Bonds3

About methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 165025931) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID165025931
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Namemethyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C25H24FN3O4/c1-13-3-5-14(6-4-13)17-9-29(10-18(17)25(31)32-2)24(30)16-7-15-19-11-33-12-20(19)23(27)28-22(15)8-21(16)26/h3-8,17-18H,9-12H2,1-2H3,(H2,27,28)/t17-,18+/m1/s1
InChIKeyLWOLJWDPHCESIX-MSOLQXFVSA-N
XLogP3.32
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(4S)-3,3-dimethyl-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 164798664
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3R)-3-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 164992014
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(4R)-3,3-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 164798821
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[3-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 167121916
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S,5R)-3-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798578
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S,5R)-3-(6-ethoxypyridazin-3-yl)-5-methylmorpholin-4-yl]methanone
CID 164798416
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(4-amino-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(3S)-3-(4-methylphenyl)morpholin-4-yl]methanone
CID 175509214
(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinolin-8-yl)-[(2S,5R)-2-[1-[2-(dimethylamino)ethyl]indazol-5-yl]-5-methylpiperidin-1-yl]methanone
CID 171616320
methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
CID 16674222
4-amino-7-fluoro-N-methyl-N-[(3S)-6-[4-(pentafluoro-λ6-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 171432236
methyl (3S,4R)-4-(4-chlorophenyl)-1-(2-fluoroprop-2-enoyl)pyrrolidine-3-carboxylate
CID 166417487

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate (CID 165025931) is methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2cc3c4c(c(N)nc3cc2F)COC4)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is LWOLJWDPHCESIX-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-13-3-5-14(6-4-13)17-9-29(10-18(17)25(31)32-2)24(30)16-7-15-19-11-33-12-20(19)23(27)28-22(15)8-21(16)26/h3-8,17-18H,9-12H2,1-2H3,(H2,27,28)/t17-,18+/m1/s1.
What are the key properties of methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(4-amino-7-fluoro-1,3-dihydrofuro[3,4-c]quinoline-8-carbonyl)-4-(4-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 165025931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).