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

C34H39ClF2N4O5 — CID 166564759

IUPACtert-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
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(-c5c(F)cccc5OCCCCCCC=O)c(Cl)cc34)N(C)C(=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClF2N4O5/c1-20-18-41-25(19-40(20)33(44)46-34(2,3)4)32(43)39(5)24-17-38-30-21(31(24)41)16-22(35)27(29(30)37)28-23(36)12-11-13-26(28)45-15-10-8-6-7-9-14-42/h11-14,16-17,20,25H,6-10,15,18-19H2,1-5H3/t20-,25-/m1/s1
InChIKeyJQHMLERXPLARNA-CJFMBICVSA-N
MW657.16 g/mol
LogP7.15
Rot. Bonds9

About 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

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 (PubChem CID 166564759) has the molecular formula C34H39ClF2N4O5 and a molecular weight of 657.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166564759
Molecular FormulaC34H39ClF2N4O5
Molecular Weight657.16 g/mol
Exact Mass656.26
IUPAC Nametert-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
SMILESC[C@@H]1CN2c3c(cnc4c(F)c(-c5c(F)cccc5OCCCCCCC=O)c(Cl)cc34)N(C)C(=O)[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C34H39ClF2N4O5/c1-20-18-41-25(19-40(20)33(44)46-34(2,3)4)32(43)39(5)24-17-38-30-21(31(24)41)16-22(35)27(29(30)37)28-23(36)12-11-13-26(28)45-15-10-8-6-7-9-14-42/h11-14,16-17,20,25H,6-10,15,18-19H2,1-5H3/t20-,25-/m1/s1
InChIKeyJQHMLERXPLARNA-CJFMBICVSA-N
XLogP7.15
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.16
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-(2-methylprop-2-enoyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 166148648
tert-butyl (4R,7R)-15-bromo-16-chloro-14-fluoro-4-methyl-8-oxo-9-(trideuteriomethyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 166463263
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
(7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-9-methyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-8-one
CID 138678771
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
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
(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 (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 176530362
tert-butyl (7R)-15-bromo-14-chloro-16-fluoro-9-methyl-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 138720971
tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 164597040
3-[7-[1-[7-[(4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-oxo-5-propanoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-9-yl]heptyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166564876
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN2c3c(cnc4c(F)c(-c5c(F)cccc5OCCCCCCC=O)c(Cl)cc34)N(C)C(=O)[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JQHMLERXPLARNA-CJFMBICVSA-N. The full InChI is InChI=1S/C34H39ClF2N4O5/c1-20-18-41-25(19-40(20)33(44)46-34(2,3)4)32(43)39(5)24-17-38-30-21(31(24)41)16-22(35)27(29(30)37)28-23(36)12-11-13-26(28)45-15-10-8-6-7-9-14-42/h11-14,16-17,20,25H,6-10,15,18-19H2,1-5H3/t20-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.16 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166564759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).