1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate

C28H29ClF2N4O7 — CID 138721001

IUPAC1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C28H29ClF2N4O7/c1-14-12-34(19(26(36)41-6)13-33(14)27(37)42-28(2,3)4)25-15-10-16(29)21(22-17(30)8-7-9-20(22)40-5)23(31)24(15)32-11-18(25)35(38)39/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1
InChIKeyDKVDUQWKYSRJLX-AUUYWEPGSA-N
MW607.01 g/mol
LogP5.74
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (PubChem CID 138721001) has the molecular formula C28H29ClF2N4O7 and a molecular weight of 607.01 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
PubChem CID138721001
Molecular FormulaC28H29ClF2N4O7
Molecular Weight607.01 g/mol
Exact Mass606.17
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12
InChIInChI=1S/C28H29ClF2N4O7/c1-14-12-34(19(26(36)41-6)13-33(14)27(37)42-28(2,3)4)25-15-10-16(29)21(22-17(30)8-7-9-20(22)40-5)23(31)24(15)32-11-18(25)35(38)39/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1
InChIKeyDKVDUQWKYSRJLX-AUUYWEPGSA-N
XLogP5.74
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.01
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-methoxyphenyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-6-methylpiperazine-1,3-dicarboxylate
CID 167409796
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylic acid
CID 138678872
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
1-O-tert-butyl 3-O-methyl (3S,6R)-4-(7-chloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)-6-(methylsulfonylmethyl)piperazine-1,3-dicarboxylate
CID 175965542
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-[2-fluoro-6-(7-oxoheptoxy)phenyl]-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166564759
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-11-oxo-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 167631725
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[(pyrimidin-2-ylmethylamino)methyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 131965147
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
tert-butyl (4R,7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
CID 162732843
tert-butyl (2R,5R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 156732283
tert-butyl 4-(7-bromo-6-chloro-3-nitroquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 139294541

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate (CID 138721001) is 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1c1c([N+](=O)[O-])cnc2c(F)c(-c3c(F)cccc3OC)c(Cl)cc12.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
The InChIKey is DKVDUQWKYSRJLX-AUUYWEPGSA-N. The full InChI is InChI=1S/C28H29ClF2N4O7/c1-14-12-34(19(26(36)41-6)13-33(14)27(37)42-28(2,3)4)25-15-10-16(29)21(22-17(30)8-7-9-20(22)40-5)23(31)24(15)32-11-18(25)35(38)39/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate has a molecular weight of 607.01 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-nitroquinolin-4-yl]-6-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 138721001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).