tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C30H38ClF2N5O5 — CID 166869483

IUPACtert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCN(C)[C@@H]1CN(c2nc(-c3c(F)ccc(F)c3O)c(Cl)c3c2C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO3)C(C)(C)C1
InChIInChI=1S/C30H38ClF2N5O5/c1-29(2,3)43-28(41)36-10-11-37-17(13-36)15-42-25-21(27(37)40)26(38-14-16(35(6)7)12-30(38,4)5)34-23(22(25)31)20-18(32)8-9-19(33)24(20)39/h8-9,16-17,39H,10-15H2,1-7H3/t16-,17+/m0/s1
InChIKeyJJUYEPFFFZWKIC-DLBZAZTESA-N
MW622.11 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 166869483) has the molecular formula C30H38ClF2N5O5 and a molecular weight of 622.11 g/mol. Its IUPAC name is tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
PubChem CID166869483
Molecular FormulaC30H38ClF2N5O5
Molecular Weight622.11 g/mol
Exact Mass621.25
IUPAC Nametert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCN(C)[C@@H]1CN(c2nc(-c3c(F)ccc(F)c3O)c(Cl)c3c2C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO3)C(C)(C)C1
InChIInChI=1S/C30H38ClF2N5O5/c1-29(2,3)43-28(41)36-10-11-37-17(13-36)15-42-25-21(27(37)40)26(38-14-16(35(6)7)12-30(38,4)5)34-23(22(25)31)20-18(32)8-9-19(33)24(20)39/h8-9,16-17,39H,10-15H2,1-7H3/t16-,17+/m0/s1
InChIKeyJJUYEPFFFZWKIC-DLBZAZTESA-N
XLogP4.76
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.11
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate with MolForge

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Related Compounds

tert-butyl (11R)-6,7-dichloro-4-[4-[2,2-difluoroethyl(methyl)amino]-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870816
tert-butyl (11R)-4-(4-azaspiro[2.4]heptan-4-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821129
tert-butyl (11R)-6-chloro-7-fluoro-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869508
tert-butyl (11R)-7-chloro-4-(2,2-dimethyl-4-oxopyrrolidin-1-yl)-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869544
tert-butyl (11R)-7-chloro-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869622
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-oxa-7-azaspiro[2.5]octan-7-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820551
(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870649
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-4,6-dihydropyrrolo[3,4-c][1,2]oxazol-5-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 166869483) is tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CN(C)[C@@H]1CN(c2nc(-c3c(F)ccc(F)c3O)c(Cl)c3c2C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO3)C(C)(C)C1.
What is the InChIKey of tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is JJUYEPFFFZWKIC-DLBZAZTESA-N. The full InChI is InChI=1S/C30H38ClF2N5O5/c1-29(2,3)43-28(41)36-10-11-37-17(13-36)15-42-25-21(27(37)40)26(38-14-16(35(6)7)12-30(38,4)5)34-23(22(25)31)20-18(32)8-9-19(33)24(20)39/h8-9,16-17,39H,10-15H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 622.11 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-7-chloro-6-(3,6-difluoro-2-hydroxyphenyl)-4-[(4S)-4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 166869483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).