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

C24H18F3N3O2 — CID 123674795

IUPAC2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCC(Cc2cn3ccccc3n2)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)17-7-4-15(5-8-17)16-6-9-21-20(11-16)23(31)28-13-19(32-21)12-18-14-30-10-2-1-3-22(30)29-18/h1-11,14,19H,12-13H2,(H,28,31)
InChIKeyNVPSEDQBTMQOCO-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.75
Rot. Bonds3

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

2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 123674795) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID123674795
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCC(Cc2cn3ccccc3n2)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)17-7-4-15(5-8-17)16-6-9-21-20(11-16)23(31)28-13-19(32-21)12-18-14-30-10-2-1-3-22(30)29-18/h1-11,14,19H,12-13H2,(H,28,31)
InChIKeyNVPSEDQBTMQOCO-UHFFFAOYSA-N
XLogP4.75
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2,2,2-trifluoro-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]ethanone
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Dhodh-IN-20
CID 156249421
5-fluoro-4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]-N-[2-(trideuteriomethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 166630831
8-Methoxy-6-(7-(2-morpholinoethoxy)imidazo[1,2-a]pyridin-3-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1(2H)-one
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Frequently Asked Questions

What is the IUPAC name of 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 123674795) is 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCC(Cc2cn3ccccc3n2)Oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is NVPSEDQBTMQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)17-7-4-15(5-8-17)16-6-9-21-20(11-16)23(31)28-13-19(32-21)12-18-14-30-10-2-1-3-22(30)29-18/h1-11,14,19H,12-13H2,(H,28,31).
What are the key properties of 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 437.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 123674795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).