tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C30H33F3N2O4 — CID 53234287

IUPACtert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C30H33F3N2O4/c1-30(2,3)39-27(38)14-21(37)13-20(36)11-12-22-28(17-5-6-17)34-26-16-25(33)24(32)15-23(26)29(22)35(4)19-9-7-18(31)8-10-19/h7-12,15-17,20-21,36-37H,5-6,13-14H2,1-4H3/b12-11+/t20-,21-/m1/s1
InChIKeyOXVQOWVFEHJODG-LKWCPCFXSA-N
MW542.60 g/mol
LogP6.15
Rot. Bonds9

About tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 53234287) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID53234287
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Nametert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C30H33F3N2O4/c1-30(2,3)39-27(38)14-21(37)13-20(36)11-12-22-28(17-5-6-17)34-26-16-25(33)24(32)15-23(26)29(22)35(4)19-9-7-18(31)8-10-19/h7-12,15-17,20-21,36-37H,5-6,13-14H2,1-4H3/b12-11+/t20-,21-/m1/s1
InChIKeyOXVQOWVFEHJODG-LKWCPCFXSA-N
XLogP6.15
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 53234287) is tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is CN(c1ccc(F)cc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12.
What is the InChIKey of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is OXVQOWVFEHJODG-LKWCPCFXSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-30(2,3)39-27(38)14-21(37)13-20(36)11-12-22-28(17-5-6-17)34-26-16-25(33)24(32)15-23(26)29(22)35(4)19-9-7-18(31)8-10-19/h7-12,15-17,20-21,36-37H,5-6,13-14H2,1-4H3/b12-11+/t20-,21-/m1/s1.
What are the key properties of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 542.60 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(4-fluoro-N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 53234287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).