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

C25H20FN5O2 — CID 52934122

IUPAC(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1
InChIInChI=1S/C25H20FN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-11-13-19(26)14-12-17)27-22(18-7-3-2-4-8-18)20-9-5-6-10-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32)
InChIKeyHSOYFUMYVDSCGZ-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.49
Rot. Bonds4

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

(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52934122) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52934122
Molecular FormulaC25H20FN5O2
Molecular Weight441.47 g/mol
Exact Mass441.16
IUPAC Name(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1
InChIInChI=1S/C25H20FN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-11-13-19(26)14-12-17)27-22(18-7-3-2-4-8-18)20-9-5-6-10-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32)
InChIKeyHSOYFUMYVDSCGZ-UHFFFAOYSA-N
XLogP4.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 90367987
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
benzyl N-(6-heptan-4-yl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 123617080
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
CID 52935909
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 88945522

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52934122) is (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)OCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is HSOYFUMYVDSCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-16-29-30-24-23(28-25(32)33-15-17-11-13-19(26)14-12-17)27-22(18-7-3-2-4-8-18)20-9-5-6-10-21(20)31(16)24/h2-14,23H,15H2,1H3,(H,28,32).
What are the key properties of (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 441.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52934122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).