3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole

C23H21ClFN5O — CID 54577291

IUPAC3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCC(c4nnc5n4-c4ccc(Cl)cc4CNC5)CC3)noc2c1
InChIInChI=1S/C23H21ClFN5O/c24-16-5-8-19-15(9-16)11-26-12-21-27-28-23(30(19)21)14-3-1-13(2-4-14)22-18-7-6-17(25)10-20(18)31-29-22/h5-10,13-14,26H,1-4,11-12H2
InChIKeyPMQMVTARTWFMNI-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.25
Rot. Bonds2

About 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole

3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole (PubChem CID 54577291) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole
PubChem CID54577291
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCC(c4nnc5n4-c4ccc(Cl)cc4CNC5)CC3)noc2c1
InChIInChI=1S/C23H21ClFN5O/c24-16-5-8-19-15(9-16)11-26-12-21-27-28-23(30(19)21)14-3-1-13(2-4-14)22-18-7-6-17(25)10-20(18)31-29-22/h5-10,13-14,26H,1-4,11-12H2
InChIKeyPMQMVTARTWFMNI-UHFFFAOYSA-N
XLogP5.25
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole (CID 54577291) is 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCC(c4nnc5n4-c4ccc(Cl)cc4CNC5)CC3)noc2c1.
What is the InChIKey of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is PMQMVTARTWFMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c24-16-5-8-19-15(9-16)11-26-12-21-27-28-23(30(19)21)14-3-1-13(2-4-14)22-18-7-6-17(25)10-20(18)31-29-22/h5-10,13-14,26H,1-4,11-12H2.
What are the key properties of 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole?
3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 437.91 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 54577291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).