tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C25H25ClF2N4O4 — CID 146250732

IUPACtert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESC[C@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25ClF2N4O4/c1-12-8-32-13(9-31(12)24(34)36-25(2,3)4)10-35-22-18-21(29-11-30-23(18)32)20(28)17(19(22)26)16-14(27)6-5-7-15(16)33/h5-7,11-13,33H,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyBWUZEEIVYXCUKH-STQMWFEESA-N
MW518.95 g/mol
LogP5.14
Rot. Bonds1

About tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 146250732) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID146250732
Molecular FormulaC25H25ClF2N4O4
Molecular Weight518.95 g/mol
Exact Mass518.15
IUPAC Nametert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESC[C@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H25ClF2N4O4/c1-12-8-32-13(9-31(12)24(34)36-25(2,3)4)10-35-22-18-21(29-11-30-23(18)32)20(28)17(19(22)26)16-14(27)6-5-7-15(16)33/h5-7,11-13,33H,8-10H2,1-4H3/t12-,13-/m0/s1
InChIKeyBWUZEEIVYXCUKH-STQMWFEESA-N
XLogP5.14
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 146250732) is tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is C[C@H]1CN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is BWUZEEIVYXCUKH-STQMWFEESA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-12-8-32-13(9-31(12)24(34)36-25(2,3)4)10-35-22-18-21(29-11-30-23(18)32)20(28)17(19(22)26)16-14(27)6-5-7-15(16)33/h5-7,11-13,33H,8-10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 518.95 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 146250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).