tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

C44H47F5N4O6 — CID 177333586

IUPACtert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESCCC1Oc2nc(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)c(F)cc2C(=O)N2CC3CCC(C12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C44H47F5N4O6/c1-8-35-39-33-18-13-27(53(33)42(55)59-43(3,4)5)23-52(39)41(54)31-19-32(45)38(50-40(31)58-35)30-20-34(37(46)24(2)36(30)44(47,48)49)51(21-25-9-14-28(56-6)15-10-25)22-26-11-16-29(57-7)17-12-26/h9-12,14-17,19-20,27,33,35,39H,8,13,18,21-23H2,1-7H3
InChIKeyDNQBPEURLIJHBJ-UHFFFAOYSA-N
MW822.87 g/mol
LogP9.34
Rot. Bonds9

About tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate

tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (PubChem CID 177333586) has the molecular formula C44H47F5N4O6 and a molecular weight of 822.87 g/mol. Its IUPAC name is tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
PubChem CID177333586
Molecular FormulaC44H47F5N4O6
Molecular Weight822.87 g/mol
Exact Mass822.34
IUPAC Nametert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
SMILESCCC1Oc2nc(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)c(F)cc2C(=O)N2CC3CCC(C12)N3C(=O)OC(C)(C)C
InChIInChI=1S/C44H47F5N4O6/c1-8-35-39-33-18-13-27(53(33)42(55)59-43(3,4)5)23-52(39)41(54)31-19-32(45)38(50-40(31)58-35)30-20-34(37(46)24(2)36(30)44(47,48)49)51(21-25-9-14-28(56-6)15-10-25)22-26-11-16-29(57-7)17-12-26/h9-12,14-17,19-20,27,33,35,39H,8,13,18,21-23H2,1-7H3
InChIKeyDNQBPEURLIJHBJ-UHFFFAOYSA-N
XLogP9.34
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate with MolForge

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Related Compounds

4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896168
tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9,16-dimethyl-17-oxo-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19)-tetraene-20-carboxylate
CID 176377469
tert-butyl (4R,7S,8S,9S)-16-benzyl-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-17-oxo-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19)-tetraene-20-carboxylate
CID 176377615
tert-butyl (4R,7S,8S,9S)-13-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-16-(difluoromethyl)-14-fluoro-9-methyl-17-oxo-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19)-tetraene-20-carboxylate
CID 176377664
(1S,2S,3S,13R,14R)-17-benzyl-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3,13-dimethyl-9-[(1-methylpyrazol-3-yl)methylamino]-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
CID 177333470
tert-butyl (1S,2S,5R)-3-[6-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-chloro-5-fluoropyridine-3-carbonyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 177333471
(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
CID 177333472
tert-butyl (1S,13S)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-11-(difluoromethyl)-6-fluoro-3-oxo-10-oxa-2,8,14-triazatetracyclo[11.2.1.02,12.04,9]hexadeca-4,6,8-triene-14-carboxylate
CID 177333534
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-11-oxo-9-pyrimidin-5-yl-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333563
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-9-bromo-8-fluoro-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333599
tert-butyl (1S,2S,3R,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-(difluoromethyl)-8-fluoro-9-[(1-methylpyrazol-3-yl)methylamino]-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333608
tert-butyl (1S,2S,3S,14R)-7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(2-methoxycarbonyl-3-pyridinyl)methylamino]-3-methyl-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate
CID 177333612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The IUPAC name of tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate (CID 177333586) is tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The canonical SMILES for tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is CCC1Oc2nc(-c3cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c(F)c(C)c3C(F)(F)F)c(F)cc2C(=O)N2CC3CCC(C12)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
The InChIKey is DNQBPEURLIJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F5N4O6/c1-8-35-39-33-18-13-27(53(33)42(55)59-43(3,4)5)23-52(39)41(54)31-19-32(45)38(50-40(31)58-35)30-20-34(37(46)24(2)36(30)44(47,48)49)51(21-25-9-14-28(56-6)15-10-25)22-26-11-16-29(57-7)17-12-26/h9-12,14-17,19-20,27,33,35,39H,8,13,18,21-23H2,1-7H3.
What are the key properties of tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate?
tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate has a molecular weight of 822.87 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-ethyl-8-fluoro-11-oxo-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-triene-17-carboxylate is sourced from PubChem (CID 177333586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).