1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate

C42H33F2N2O4- — CID 19358317

IUPAC1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCC1c2ccc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H34F2N2O4/c1-26-33-20-17-27(34-21-22-35-37(39(34)50-41(43)44)45(32-18-19-32)25-36(38(35)47)40(48)49)23-28(33)24-46(26)42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-17,20-23,25-26,32,41H,18-19,24H2,1H3,(H,48,49)/p-1
InChIKeyZUKGCKVIKBIABW-UHFFFAOYSA-M
MW667.73 g/mol
LogP7.84
Rot. Bonds9

About 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate

1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 19358317) has the molecular formula C42H33F2N2O4- and a molecular weight of 667.73 g/mol. Its IUPAC name is 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
PubChem CID19358317
Molecular FormulaC42H33F2N2O4-
Molecular Weight667.73 g/mol
Exact Mass667.24
IUPAC Name1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate
SMILESCC1c2ccc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H34F2N2O4/c1-26-33-20-17-27(34-21-22-35-37(39(34)50-41(43)44)45(32-18-19-32)25-36(38(35)47)40(48)49)23-28(33)24-46(26)42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-17,20-23,25-26,32,41H,18-19,24H2,1H3,(H,48,49)/p-1
InChIKeyZUKGCKVIKBIABW-UHFFFAOYSA-M
XLogP7.84
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.73
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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-(3-methyl-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 10951859
1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4S)-3,4-dimethyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-oxoquinoline-3-carboxylic acid
CID 53476272
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)-7-[4-(3-methyl-1H-pyrrol-2-yl)phenyl]-4-oxoquinoline-3-carboxylic acid
CID 25033198
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-7-[(1R)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59271764
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-(2,6-dimethyl-4-pyridinyl)-4-oxoquinolin-3-yl] propanoate
CID 174434245
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130
ethyl 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[2-(2,2,2-trifluoroacetyl)spiro[3H-isoindole-1,1'-cyclopropane]-5-yl]quinoline-3-carboxylate
CID 21220264
1-cyclopropyl-4-oxo-7-(2-phenylmethoxycarbonyl-1,3-dihydroisoindol-5-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 19358363

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate (CID 19358317) is 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate is CC1c2ccc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)cc2CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ZUKGCKVIKBIABW-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H34F2N2O4/c1-26-33-20-17-27(34-21-22-35-37(39(34)50-41(43)44)45(32-18-19-32)25-36(38(35)47)40(48)49)23-28(33)24-46(26)42(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-17,20-23,25-26,32,41H,18-19,24H2,1H3,(H,48,49)/p-1.
What are the key properties of 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate?
1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 667.73 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-(difluoromethoxy)-7-(1-methyl-2-trityl-1,3-dihydroisoindol-5-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19358317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).