benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

C26H23N5O2 — CID 52933407

IUPACbenzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C26H23N5O2/c1-17-13-14-21-22(15-17)31-18(2)29-30-25(31)24(27-23(21)20-11-7-4-8-12-20)28-26(32)33-16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,28,32)
InChIKeyPTRRKSRJGGHNOB-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.66
Rot. Bonds4

About benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate

benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52933407) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52933407
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Namebenzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C26H23N5O2/c1-17-13-14-21-22(15-17)31-18(2)29-30-25(31)24(27-23(21)20-11-7-4-8-12-20)28-26(32)33-16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,28,32)
InChIKeyPTRRKSRJGGHNOB-UHFFFAOYSA-N
XLogP4.66
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52933407) is benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is Cc1ccc2c(c1)-n1c(C)nnc1C(NC(=O)OCc1ccccc1)N=C2c1ccccc1.
What is the InChIKey of benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is PTRRKSRJGGHNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-13-14-21-22(15-17)31-18(2)29-30-25(31)24(27-23(21)20-11-7-4-8-12-20)28-26(32)33-16-19-9-5-3-6-10-19/h3-15,24H,16H2,1-2H3,(H,28,32).
What are the key properties of benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 437.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52933407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).