7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C25H22F3N7O2 — CID 162608831

IUPAC7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(n1cnnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1)C(F)(F)F
InChIInChI=1S/C25H22F3N7O2/c1-15(25(26,27)28)35-14-30-32-23(35)19-3-2-4-22(31-19)34-9-10-37-21-8-7-17(11-18(21)24(34)36)33-12-20(29-13-33)16-5-6-16/h2-4,7-8,11-16H,5-6,9-10H2,1H3
InChIKeyUWDPPZIWNYUGEV-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.57
Rot. Bonds5

About 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162608831) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162608831
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC(n1cnnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1)C(F)(F)F
InChIInChI=1S/C25H22F3N7O2/c1-15(25(26,27)28)35-14-30-32-23(35)19-3-2-4-22(31-19)34-9-10-37-21-8-7-17(11-18(21)24(34)36)33-12-20(29-13-33)16-5-6-16/h2-4,7-8,11-16H,5-6,9-10H2,1H3
InChIKeyUWDPPZIWNYUGEV-UHFFFAOYSA-N
XLogP4.57
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

(7S)-7-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
CID 140430627
US10919911, Example 10
CID 139581348
15-(4-Methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458386
15-Morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458432
15-Fluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458674
US10919911, Example 32
CID 139581153
US10919911, Example 1
CID 139581177
US10919911, Example 2
CID 139581182
US10919911, Example 16
CID 139581198
US10919911, Example 9
CID 139581200
US10919911, Example 8
CID 139581234
US10919911, Example 34
CID 139581238

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162608831) is 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CC(n1cnnc1-c1cccc(N2CCOc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1)C(F)(F)F.
What is the InChIKey of 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is UWDPPZIWNYUGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-15(25(26,27)28)35-14-30-32-23(35)19-3-2-4-22(31-19)34-9-10-37-21-8-7-17(11-18(21)24(34)36)33-12-20(29-13-33)16-5-6-16/h2-4,7-8,11-16H,5-6,9-10H2,1H3.
What are the key properties of 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 509.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropylimidazol-1-yl)-4-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162608831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).