benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate

C25H21N3O4 — CID 67799000

IUPACbenzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2C(=O)C(O)N=C(c3ccccc3)c3cccc1c32
InChIInChI=1S/C25H21N3O4/c29-23-24(30)28-15-14-27(25(31)32-16-17-8-3-1-4-9-17)20-13-7-12-19(22(20)28)21(26-23)18-10-5-2-6-11-18/h1-13,23,29H,14-16H2
InChIKeyYYWFCCDHIJBZCV-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.35
Rot. Bonds3

About benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate

benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate (PubChem CID 67799000) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
PubChem CID67799000
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namebenzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN2C(=O)C(O)N=C(c3ccccc3)c3cccc1c32
InChIInChI=1S/C25H21N3O4/c29-23-24(30)28-15-14-27(25(31)32-16-17-8-3-1-4-9-17)20-13-7-12-19(22(20)28)21(26-23)18-10-5-2-6-11-18/h1-13,23,29H,14-16H2
InChIKeyYYWFCCDHIJBZCV-UHFFFAOYSA-N
XLogP3.35
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate with MolForge

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Related Compounds

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CID 10323557
benzyl 1-amino-5-(3-fluorophenyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
CID 69033759
benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
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tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
(11R)-11-amino-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
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benzyl aziridine-1-carboxylate;silane
CID 158496499
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CID 139670985

Frequently Asked Questions

What is the IUPAC name of benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The IUPAC name of benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate (CID 67799000) is benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate.
What is the SMILES notation for benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The canonical SMILES for benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate is O=C(OCc1ccccc1)N1CCN2C(=O)C(O)N=C(c3ccccc3)c3cccc1c32.
What is the InChIKey of benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
The InChIKey is YYWFCCDHIJBZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-23-24(30)28-15-14-27(25(31)32-16-17-8-3-1-4-9-17)20-13-7-12-19(22(20)28)21(26-23)18-10-5-2-6-11-18/h1-13,23,29H,14-16H2.
What are the key properties of benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate?
benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 12-hydroxy-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate is sourced from PubChem (CID 67799000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).