tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate

C21H19NO4 — CID 139932788

IUPACtert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C=O)cc2C=Cc2cc(C=O)ccc21
InChIInChI=1S/C21H19NO4/c1-21(2,3)26-20(25)22-18-8-4-14(12-23)10-16(18)6-7-17-11-15(13-24)5-9-19(17)22/h4-13H,1-3H3
InChIKeyITSBLCLBKLZVPY-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate

tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate (PubChem CID 139932788) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
PubChem CID139932788
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nametert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C=O)cc2C=Cc2cc(C=O)ccc21
InChIInChI=1S/C21H19NO4/c1-21(2,3)26-20(25)22-18-8-4-14(12-23)10-16(18)6-7-17-11-15(13-24)5-9-19(17)22/h4-13H,1-3H3
InChIKeyITSBLCLBKLZVPY-UHFFFAOYSA-N
XLogP4.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate (CID 139932788) is tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate is CC(C)(C)OC(=O)N1c2ccc(C=O)cc2C=Cc2cc(C=O)ccc21.
What is the InChIKey of tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is ITSBLCLBKLZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-21(2,3)26-20(25)22-18-8-4-14(12-23)10-16(18)6-7-17-11-15(13-24)5-9-19(17)22/h4-13H,1-3H3.
What are the key properties of tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate?
tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 139932788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).