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

C24H18FN5O2 — CID 52932930

IUPAC(3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Oc1cccc(F)c1
InChIInChI=1S/C24H18FN5O2/c1-15-28-29-23-22(27-24(31)32-18-11-7-10-17(25)14-18)26-21(16-8-3-2-4-9-16)19-12-5-6-13-20(19)30(15)23/h2-14,22H,1H3,(H,27,31)
InChIKeyKBAAEYOQCPYYAV-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.35
Rot. Bonds3

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

(3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (PubChem CID 52932930) has the molecular formula C24H18FN5O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate.

Molecular Properties

Compound Name(3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
PubChem CID52932930
Molecular FormulaC24H18FN5O2
Molecular Weight427.44 g/mol
Exact Mass427.14
IUPAC Name(3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Oc1cccc(F)c1
InChIInChI=1S/C24H18FN5O2/c1-15-28-29-23-22(27-24(31)32-18-11-7-10-17(25)14-18)26-21(16-8-3-2-4-9-16)19-12-5-6-13-20(19)30(15)23/h2-14,22H,1H3,(H,27,31)
InChIKeyKBAAEYOQCPYYAV-UHFFFAOYSA-N
XLogP4.35
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The IUPAC name of (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate (CID 52932930) is (3-fluorophenyl) 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 (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The canonical SMILES for (3-fluorophenyl) 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)Oc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
The InChIKey is KBAAEYOQCPYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-15-28-29-23-22(27-24(31)32-18-11-7-10-17(25)14-18)26-21(16-8-3-2-4-9-16)19-12-5-6-13-20(19)30(15)23/h2-14,22H,1H3,(H,27,31).
What are the key properties of (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate?
(3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate has a molecular weight of 427.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate is sourced from PubChem (CID 52932930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).