5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide

C25H22F2N6O2 — CID 139581153

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CF)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C25H22F2N6O2/c1-14-7-19(27)18(8-22(14)32-10-21(28-12-32)15-5-6-15)25(34)30-20-4-2-3-17-23(20)35-11-16(9-26)33-13-29-31-24(17)33/h2-4,7-8,10,12-13,15-16H,5-6,9,11H2,1H3,(H,30,34)/t16-/m0/s1
InChIKeyLHUPGFGNOXKHQI-INIZCTEOSA-N
MW476.49 g/mol
LogP4.61
Rot. Bonds5

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (PubChem CID 139581153) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
PubChem CID139581153
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CF)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C25H22F2N6O2/c1-14-7-19(27)18(8-22(14)32-10-21(28-12-32)15-5-6-15)25(34)30-20-4-2-3-17-23(20)35-11-16(9-26)33-13-29-31-24(17)33/h2-4,7-8,10,12-13,15-16H,5-6,9,11H2,1H3,(H,30,34)/t16-/m0/s1
InChIKeyLHUPGFGNOXKHQI-INIZCTEOSA-N
XLogP4.61
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (CID 139581153) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CF)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?
The InChIKey is LHUPGFGNOXKHQI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-14-7-19(27)18(8-22(14)32-10-21(28-12-32)15-5-6-15)25(34)30-20-4-2-3-17-23(20)35-11-16(9-26)33-13-29-31-24(17)33/h2-4,7-8,10,12-13,15-16H,5-6,9,11H2,1H3,(H,30,34)/t16-/m0/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide has a molecular weight of 476.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5R)-5-(fluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 139581153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).