4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride

C24H19ClF3N3O2 — CID 71183353

IUPAC4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride
SMILESCl.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1
InChIInChI=1S/C24H18F3N3O2.ClH/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;/h1-10,13-14H,11-12,15H2;1H
InChIKeyBZWDSBXXPGBARO-UHFFFAOYSA-N
MW473.88 g/mol
LogP5.48
Rot. Bonds3

About 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride

4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride (PubChem CID 71183353) has the molecular formula C24H19ClF3N3O2 and a molecular weight of 473.88 g/mol. Its IUPAC name is 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride.

Molecular Properties

Compound Name4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride
PubChem CID71183353
Molecular FormulaC24H19ClF3N3O2
Molecular Weight473.88 g/mol
Exact Mass473.11
IUPAC Name4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride
SMILESCl.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1
InChIInChI=1S/C24H18F3N3O2.ClH/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;/h1-10,13-14H,11-12,15H2;1H
InChIKeyBZWDSBXXPGBARO-UHFFFAOYSA-N
XLogP5.48
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride?
The IUPAC name of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride (CID 71183353) is 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride.
What is the SMILES notation for 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride?
The canonical SMILES for 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride is Cl.O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1cn2ccccc2n1.
What is the InChIKey of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride?
The InChIKey is BZWDSBXXPGBARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2.ClH/c25-24(26,27)18-7-4-16(5-8-18)17-6-9-21-20(13-17)23(31)30(11-12-32-21)15-19-14-29-10-2-1-3-22(29)28-19;/h1-10,13-14H,11-12,15H2;1H.
What are the key properties of 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride?
4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride has a molecular weight of 473.88 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;hydrochloride is sourced from PubChem (CID 71183353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).