tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C25H24F2N6O3 — CID 146251107

IUPACtert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(-c5c(F)ccc6[nH]cnc56)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C25H24F2N6O3/c1-25(2,3)36-24(34)32-6-7-33-13(9-32)10-35-17-8-14(20(27)22-19(17)23(33)31-12-30-22)18-15(26)4-5-16-21(18)29-11-28-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyFEHSINVZNQHAOC-ZDUSSCGKSA-N
MW494.50 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 146251107) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID146251107
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Nametert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(-c5c(F)ccc6[nH]cnc56)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C25H24F2N6O3/c1-25(2,3)36-24(34)32-6-7-33-13(9-32)10-35-17-8-14(20(27)22-19(17)23(33)31-12-30-22)18-15(26)4-5-16-21(18)29-11-28-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyFEHSINVZNQHAOC-ZDUSSCGKSA-N
XLogP4.27
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(7S)-13-fluoro-12-(4-methoxy-6-methylquinazolin-5-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylic acid
CID 166652387
tert-butyl (7S)-11-chloro-13-fluoro-12-(6-fluoro-2-methyl-3-nitrophenyl)-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 153361572
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl (7S)-11-chloro-12-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-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 142469046
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 171094764
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 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
tert-butyl (7S)-12-bromo-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
CID 164839977

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 146251107) is tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ncnc4c(F)c(-c5c(F)ccc6[nH]cnc56)cc(c34)OC[C@@H]2C1.
What is the InChIKey of tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The InChIKey is FEHSINVZNQHAOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-25(2,3)36-24(34)32-6-7-33-13(9-32)10-35-17-8-14(20(27)22-19(17)23(33)31-12-30-22)18-15(26)4-5-16-21(18)29-11-28-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,28,29)/t13-/m0/s1.
What are the key properties of tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-13-fluoro-12-(5-fluoro-1H-benzimidazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 146251107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).