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

C25H21N5O2 — CID 53318989

IUPACbenzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
InChIKeyTUWDLUFFAHHNEF-QHCPKHFHSA-N
MW423.48 g/mol
LogP4.35
Rot. Bonds4

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

benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 53318989) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
PubChem CID53318989
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Namebenzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1
InChIInChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1
InChIKeyTUWDLUFFAHHNEF-QHCPKHFHSA-N
XLogP4.35
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

GW841819X
CID 13953710
[6-(2-Fluoro-phenyl)-4H-2,3,5,10b-tetraaza-benzo[e]azulen-4-yl]-carbamic acid benzyl ester
CID 13822924
6-phenyl-4-benzyloxycarbonylamino-4H-[1,2,4]triazolo-[4,3-a][1,4]benzodiazepin
CID 13953709
ethyl N-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933159
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
benzyl N-[6-(4-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933161
benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933403
benzyl N-[6-(3-methoxyphenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 52933405
benzyl N-(1,9-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933407
benzyl N-(8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933655
ethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933893
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The IUPAC name of benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (CID 53318989) is benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
The InChIKey is TUWDLUFFAHHNEF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1.
What are the key properties of benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?
benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 423.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 53318989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).