benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate

C17H15N3O2 — CID 54073102

IUPACbenzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate
SMILESO=C(NC1C=Cc2ccccc2N=N1)OCc1ccccc1
InChIInChI=1S/C17H15N3O2/c21-17(22-12-13-6-2-1-3-7-13)18-16-11-10-14-8-4-5-9-15(14)19-20-16/h1-11,16H,12H2,(H,18,21)
InChIKeyMHVTZTMXFRJHDA-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.05
Rot. Bonds3

About benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate

benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate (PubChem CID 54073102) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate
PubChem CID54073102
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namebenzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate
SMILESO=C(NC1C=Cc2ccccc2N=N1)OCc1ccccc1
InChIInChI=1S/C17H15N3O2/c21-17(22-12-13-6-2-1-3-7-13)18-16-11-10-14-8-4-5-9-15(14)19-20-16/h1-11,16H,12H2,(H,18,21)
InChIKeyMHVTZTMXFRJHDA-UHFFFAOYSA-N
XLogP4.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate?
The IUPAC name of benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate (CID 54073102) is benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate?
The canonical SMILES for benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate is O=C(NC1C=Cc2ccccc2N=N1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate?
The InChIKey is MHVTZTMXFRJHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-17(22-12-13-6-2-1-3-7-13)18-16-11-10-14-8-4-5-9-15(14)19-20-16/h1-11,16H,12H2,(H,18,21).
What are the key properties of benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate?
benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate has a molecular weight of 293.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3H-1,2-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 54073102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).