5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide

C25H23FN6O2 — CID 139581182

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C25H23FN6O2/c1-14-8-19(26)18(9-22(14)31-10-21(27-12-31)16-6-7-16)25(33)29-20-5-3-4-17-23(20)34-11-15(2)32-13-28-30-24(17)32/h3-5,8-10,12-13,15-16H,6-7,11H2,1-2H3,(H,29,33)/t15-/m0/s1
InChIKeyPVZCGEGKFWUVTE-HNNXBMFYSA-N
MW458.50 g/mol
LogP4.66
Rot. Bonds4

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide (PubChem CID 139581182) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
PubChem CID139581182
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C25H23FN6O2/c1-14-8-19(26)18(9-22(14)31-10-21(27-12-31)16-6-7-16)25(33)29-20-5-3-4-17-23(20)34-11-15(2)32-13-28-30-24(17)32/h3-5,8-10,12-13,15-16H,6-7,11H2,1-2H3,(H,29,33)/t15-/m0/s1
InChIKeyPVZCGEGKFWUVTE-HNNXBMFYSA-N
XLogP4.66
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide (CID 139581182) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide?
The InChIKey is PVZCGEGKFWUVTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-14-8-19(26)18(9-22(14)31-10-21(27-12-31)16-6-7-16)25(33)29-20-5-3-4-17-23(20)34-11-15(2)32-13-28-30-24(17)32/h3-5,8-10,12-13,15-16H,6-7,11H2,1-2H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide has a molecular weight of 458.50 g/mol, XLogP of 4.66, 4 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-4-methyl-N-[(5S)-5-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 139581182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).