ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate

C23H27N3O5 — CID 121379762

IUPACditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C=O)cc21
InChIInChI=1S/C23H27N3O5/c1-22(2,3)30-20(28)25-13-16-8-7-11-24-19(16)26(21(29)31-23(4,5)6)17-10-9-15(14-27)12-18(17)25/h7-12,14H,13H2,1-6H3
InChIKeySKFVBXVYRLACEO-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.22
Rot. Bonds1

About ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate

ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (PubChem CID 121379762) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
PubChem CID121379762
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C=O)cc21
InChIInChI=1S/C23H27N3O5/c1-22(2,3)30-20(28)25-13-16-8-7-11-24-19(16)26(21(29)31-23(4,5)6)17-10-9-15(14-27)12-18(17)25/h7-12,14H,13H2,1-6H3
InChIKeySKFVBXVYRLACEO-UHFFFAOYSA-N
XLogP5.22
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The IUPAC name of ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (CID 121379762) is ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The canonical SMILES for ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is CC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C=O)cc21.
What is the InChIKey of ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The InChIKey is SKFVBXVYRLACEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-22(2,3)30-20(28)25-13-16-8-7-11-24-19(16)26(21(29)31-23(4,5)6)17-10-9-15(14-27)12-18(17)25/h7-12,14H,13H2,1-6H3.
What are the key properties of ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate has a molecular weight of 425.49 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is sourced from PubChem (CID 121379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).