7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

C28H23F3N6O3 — CID 155382278

IUPAC7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cnc2cccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C28H23F3N6O3/c1-35-15-22(26(34-35)28(29,30)31)19-10-17(14-36-7-6-32-16-36)11-21-25(19)40-9-8-37(27(21)38)24-5-3-4-23-20(24)12-18(39-2)13-33-23/h3-7,10-13,15-16H,8-9,14H2,1-2H3
InChIKeyFKSTZJVXESJFRS-UHFFFAOYSA-N
MW548.53 g/mol
LogP4.95
Rot. Bonds5

About 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one

7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 155382278) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID155382278
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cnc2cccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C28H23F3N6O3/c1-35-15-22(26(34-35)28(29,30)31)19-10-17(14-36-7-6-32-16-36)11-21-25(19)40-9-8-37(27(21)38)24-5-3-4-23-20(24)12-18(39-2)13-33-23/h3-7,10-13,15-16H,8-9,14H2,1-2H3
InChIKeyFKSTZJVXESJFRS-UHFFFAOYSA-N
XLogP4.95
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 155382278) is 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cnc2cccc(N3CCOc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is FKSTZJVXESJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-35-15-22(26(34-35)28(29,30)31)19-10-17(14-36-7-6-32-16-36)11-21-25(19)40-9-8-37(27(21)38)24-5-3-4-23-20(24)12-18(39-2)13-33-23/h3-7,10-13,15-16H,8-9,14H2,1-2H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 548.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-4-(3-methoxyquinolin-5-yl)-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 155382278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).