1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid

C25H24F2N2O4 — CID 53476272

IUPAC1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2[C@@H]1C
InChIInChI=1S/C25H24F2N2O4/c1-12-13(2)28-10-15-9-14(3-6-17(12)15)18-7-8-19-21(23(18)33-25(26)27)29(16-4-5-16)11-20(22(19)30)24(31)32/h3,6-9,11-13,16,25,28H,4-5,10H2,1-2H3,(H,31,32)/t12-,13+/m1/s1
InChIKeyQNFQVFFAZLFSBV-OLZOCXBDSA-N
MW454.47 g/mol
LogP4.90
Rot. Bonds5

About 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 53476272) has the molecular formula C25H24F2N2O4 and a molecular weight of 454.47 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID53476272
Molecular FormulaC25H24F2N2O4
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2[C@@H]1C
InChIInChI=1S/C25H24F2N2O4/c1-12-13(2)28-10-15-9-14(3-6-17(12)15)18-7-8-19-21(23(18)33-25(26)27)29(16-4-5-16)11-20(22(19)30)24(31)32/h3,6-9,11-13,16,25,28H,4-5,10H2,1-2H3,(H,31,32)/t12-,13+/m1/s1
InChIKeyQNFQVFFAZLFSBV-OLZOCXBDSA-N
XLogP4.90
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

phosphono 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 57263197
1-cyclopropyl-8-(difluoromethoxy)-4-oxo-7-spiro[2,4-dihydro-1H-isoquinoline-3,1'-cyclopropane]-7-ylquinoline-3-carboxylic acid
CID 53476390
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 510382
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 11813707
1-cyclopropyl-8-(difluoromethoxy)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
1-cyclopropyl-8-(difluoromethoxy)-7-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
CID 19358317
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
8-chloro-1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 18401767
1-cyclopropyl-7-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90244478
[1-cyclopropyl-8-(difluoromethoxy)-7-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
CID 174434245
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid (CID 53476272) is 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc2[C@@H]1C.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QNFQVFFAZLFSBV-OLZOCXBDSA-N. The full InChI is InChI=1S/C25H24F2N2O4/c1-12-13(2)28-10-15-9-14(3-6-17(12)15)18-7-8-19-21(23(18)33-25(26)27)29(16-4-5-16)11-20(22(19)30)24(31)32/h3,6-9,11-13,16,25,28H,4-5,10H2,1-2H3,(H,31,32)/t12-,13+/m1/s1.
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 454.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 53476272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).