ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate

C28H25N3O3 — CID 172556068

IUPACethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(c1ccccc1)NC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C28H25N3O3/c1-2-33-27(32)29-23-18-19-26-25(20-23)31(24-16-10-5-11-17-24)30-28(34-26,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-20,30H,2H2,1H3,(H,29,32)
InChIKeyRBGINMGQYSZMRQ-UHFFFAOYSA-N
MW451.53 g/mol
LogP6.19
Rot. Bonds5

About ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate

ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate (PubChem CID 172556068) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate
PubChem CID172556068
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Nameethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(c1ccccc1)NC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C28H25N3O3/c1-2-33-27(32)29-23-18-19-26-25(20-23)31(24-16-10-5-11-17-24)30-28(34-26,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-20,30H,2H2,1H3,(H,29,32)
InChIKeyRBGINMGQYSZMRQ-UHFFFAOYSA-N
XLogP6.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate?
The IUPAC name of ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate (CID 172556068) is ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate.
What is the SMILES notation for ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate?
The canonical SMILES for ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate is CCOC(=O)Nc1ccc2c(c1)N(c1ccccc1)NC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate?
The InChIKey is RBGINMGQYSZMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-2-33-27(32)29-23-18-19-26-25(20-23)31(24-16-10-5-11-17-24)30-28(34-26,21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-20,30H,2H2,1H3,(H,29,32).
What are the key properties of ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate?
ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate has a molecular weight of 451.53 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,3,3-triphenyl-2H-4,1,2-benzoxadiazin-7-yl)carbamate is sourced from PubChem (CID 172556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).