(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one

C25H23F3N6O2 — CID 70275556

IUPAC(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc(-c2cn([C@H]3C(=O)N(CC(F)(F)F)CCc4ccccc43)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F3N6O2/c1-16-12-33(15-29-16)21-8-7-18(11-22(21)36-2)20-13-34(31-30-20)23-19-6-4-3-5-17(19)9-10-32(24(23)35)14-25(26,27)28/h3-8,11-13,15,23H,9-10,14H2,1-2H3/t23-/m1/s1
InChIKeyVUDUAYZNYIOXGS-HSZRJFAPSA-N
MW496.49 g/mol
LogP3.98
Rot. Bonds5

About (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one

(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 70275556) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID70275556
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESCOc1cc(-c2cn([C@H]3C(=O)N(CC(F)(F)F)CCc4ccccc43)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H23F3N6O2/c1-16-12-33(15-29-16)21-8-7-18(11-22(21)36-2)20-13-34(31-30-20)23-19-6-4-3-5-17(19)9-10-32(24(23)35)14-25(26,27)28/h3-8,11-13,15,23H,9-10,14H2,1-2H3/t23-/m1/s1
InChIKeyVUDUAYZNYIOXGS-HSZRJFAPSA-N
XLogP3.98
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one (CID 70275556) is (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one is COc1cc(-c2cn([C@H]3C(=O)N(CC(F)(F)F)CCc4ccccc43)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is VUDUAYZNYIOXGS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-16-12-33(15-29-16)21-8-7-18(11-22(21)36-2)20-13-34(31-30-20)23-19-6-4-3-5-17(19)9-10-32(24(23)35)14-25(26,27)28/h3-8,11-13,15,23H,9-10,14H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 496.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 70275556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).