tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate

C29H34FN5O5 — CID 164745496

IUPACtert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)cc4)no3)c2cc1F
InChIInChI=1S/C29H34FN5O5/c1-29(2,3)39-28(36)35-11-5-10-34(12-13-35)20-8-6-19(7-9-20)23-17-26(40-33-23)27-21-16-22(30)25(38-15-14-37-4)18-24(21)31-32-27/h6-9,16-18H,5,10-15H2,1-4H3,(H,31,32)
InChIKeyTXVMUKJERSEUGH-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 164745496) has the molecular formula C29H34FN5O5 and a molecular weight of 551.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID164745496
Molecular FormulaC29H34FN5O5
Molecular Weight551.62 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)cc4)no3)c2cc1F
InChIInChI=1S/C29H34FN5O5/c1-29(2,3)39-28(36)35-11-5-10-34(12-13-35)20-8-6-19(7-9-20)23-17-26(40-33-23)27-21-16-22(30)25(38-15-14-37-4)18-24(21)31-32-27/h6-9,16-18H,5,10-15H2,1-4H3,(H,31,32)
InChIKeyTXVMUKJERSEUGH-UHFFFAOYSA-N
XLogP5.50
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate (CID 164745496) is tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)cc4)no3)c2cc1F.
What is the InChIKey of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is TXVMUKJERSEUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5/c1-29(2,3)39-28(36)35-11-5-10-34(12-13-35)20-8-6-19(7-9-20)23-17-26(40-33-23)27-21-16-22(30)25(38-15-14-37-4)18-24(21)31-32-27/h6-9,16-18H,5,10-15H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 164745496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).