benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate

C17H17N3O3 — CID 166967831

IUPACbenzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate
SMILESO=C1CCNc2ccc(NC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C17H17N3O3/c21-16-8-9-18-14-7-6-13(10-15(14)20-16)19-17(22)23-11-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyGDBVOQQBKHCPCW-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.19
Rot. Bonds3

About benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate

benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate (PubChem CID 166967831) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate
PubChem CID166967831
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namebenzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate
SMILESO=C1CCNc2ccc(NC(=O)OCc3ccccc3)cc2N1
InChIInChI=1S/C17H17N3O3/c21-16-8-9-18-14-7-6-13(10-15(14)20-16)19-17(22)23-11-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyGDBVOQQBKHCPCW-UHFFFAOYSA-N
XLogP3.19
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 110728886

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate?
The IUPAC name of benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate (CID 166967831) is benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate.
What is the SMILES notation for benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate?
The canonical SMILES for benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate is O=C1CCNc2ccc(NC(=O)OCc3ccccc3)cc2N1.
What is the InChIKey of benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate?
The InChIKey is GDBVOQQBKHCPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16-8-9-18-14-7-6-13(10-15(14)20-16)19-17(22)23-11-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H,19,22)(H,20,21).
What are the key properties of benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate?
benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate has a molecular weight of 311.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-7-yl)carbamate is sourced from PubChem (CID 166967831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).